AG005Q5G

72679-02-8 | (S)-(-)-3-Benzoylthio-2-methylpropanoic acid

AG005Q5G

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CAS Number	72679-02-8
Catalog Number	AG005Q5G(AGN-PC-0OH5S0)
Chemical Name	(S)-(-)-3-Benzoylthio-2-methylpropanoic acid
EC Number	276-764-6
IUPAC Name	(2S)-3-benzoylsulfanyl-2-methylpropanoic acid
InChI	InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1
InChI Key	BCAYPPFBOJCRPN-MRVPVSSYSA-N
MDL Number	MFCD00038376
Molecular Formula	C11H12O3S
Molecular Weight	224.2762
SMILES	O=C(O)[C@H](C)CSC(C1=CC=CC=C1)=O
Synonyms	72679-02-8, (S)-(-)-3-benzoylthio-2-methylpropanoic acid, (S)-(-)-3-(BENZOYLTHIO)-2-METHYLPROPANOIC ACID, (2s)-3-(benzoylthio)-2-methylpropionic acid, Propanoic acid, 3-(benzoylthio)-2-methyl-, (2S)-, (S)-3-(Benzoylthio)-2-methylpropanoic acid, S-(-)-3-Benzoylthio-2-methylpropionic acid, Q-101027, (S)-3-(Benzoylthio)-2-methylpropionic acid, EINECS 276-764-6, (S)-(-)-3-(Benzoylthio)-2-methylpropionic acid, SCHEMBL5695631, CTK2I0377, BCAYPPFBOJCRPN-MRVPVSSYSA-N, BCP27983, ANW-47065, MFCD00038376, ZINC12336860, AKOS015919709, AC-2143, RL04768, AJ-61132, AN-14266, AS-18527, AT-19656, BR-50763, (2S)-3-benzoylthio-2-methylpropionic acid, AX8034750, ST2414518, TX-018126, B5315, FT-0662615, s-(-)-3-benzoylthio-2-methylpropanoic acid, Sb(-)-3-benzoylthio-2-methylpropionic acid, W8121, (2S)-3-(Benzoylthio)-2-methylpropanoic Acid, S-6246, (2S)-3-benzoylsulfanyl-2-methyl-propanoic acid, (2S)-3-(benzoylsulfanyl)-2-methylpropanoic acid, (2S)-S-benzoyl-3-mercapto-2-methylpropanoic acid, 431S508, C11H12O3S, - -3- -2-methylpropanoicacid, C11-H12-O3-S, ACN-028799, 74431-50-8,

Complexity	234
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	224.051g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	224.274g/mol
Monoisotopic Mass	224.051g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	79.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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