| CAS Number | 38752-37-3 |
| Catalog Number | AG00C6O5(AGN-PC-0RHAST) |
| Chemical Name | [(2-Isothiocyanatoethyl)thio]benzene |
| IUPAC Name | 2-isothiocyanatoethylsulfanylbenzene |
| InChI | InChI=1S/C9H9NS2/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2 |
| InChI Key | RXQJAAYHHRTWQT-UHFFFAOYSA-N |
| MDL Number | MFCD06655923 |
| Molecular Formula | C9H9NS2 |
| Molecular Weight | 195.3045 |
| SMILES | S=C=NCCSC1=CC=CC=C1 |
| Synonyms | [(2-isothiocyanatoethyl)thio]benzene,
38752-37-3,
[(2-isothiocyanatoethyl)sulfanyl]benzene,
(2-ISOTHIOCYANATOETHYL)THIO]BENZENE,
AC1NLQQK,
AC1Q7EYP,
CTK8F2230,
DTXSID40407110,
2-isothiocyanatoethylsulfanylbenzene,
ZINC4206721,
NE28217,
Benzene,[(2-isothiocyanatoethyl)thio]-,
EN300-13552,
J-502680,
ZINC04206721,
(2-isothiocyanatoethyl)(phenyl)sulfane,
CID4962505,
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| Complexity | 158 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 195.018g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 195.298g/mol |
| Monoisotopic Mass | 195.018g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 69.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number