| CAS Number | 6499-12-3 |
| Catalog Number | AG019O42(AGN-PC-0TES5O) |
| Chemical Name | ([(4-Methylpiperidin-1-yl)carbonothioyl]thio)acetic acid |
| IUPAC Name | 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetic acid |
| InChI | InChI=1S/C9H15NO2S2/c1-7-2-4-10(5-3-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12) |
| InChI Key | FYAKCSHLBGKNDW-UHFFFAOYSA-N |
| MDL Number | MFCD06655445 |
| Molecular Formula | C9H15NO2S2 |
| Molecular Weight | 233.3509 |
| SMILES | O=C(O)CSC(N1CCC(C)CC1)=S |
| Synonyms | 6499-12-3,
2-(4-methylpiperidine-1-carbothioylsulfanyl)acetic acid,
2-(4-methylpiperidine-1-carbothioyl)sulfanylacetic Acid,
{[(4-methylpiperidin-1-yl)carbonothioyl]thio}acetic acid,
2-((4-Methylpiperidine-1-carbonothioyl)thio)acetic acid,
AC1M9L9H,
AC1Q2R7R,
CTK5C1999,
DTXSID60368936,
HMS1748B11,
ZINC3440567,
AKOS027391049,
MCULE-4230433029,
NE22694,
EN300-12718,
J-502786,
Z85921935,
2-[(4-methylpiperidin-1-yl)carbothioylsulfanyl]acetic acid,
Acetic acid,2-[[(4-methyl-1-piperidinyl)thioxomethyl]thio]-,
CID2560525,
|
| Complexity | 225 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.344g/mol |
| Monoisotopic Mass | 233.054g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 97.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number