| CAS Number | 885460-75-3 |
| Catalog Number | AG019K10 |
| Chemical Name | 1-Isothiocyanato-2-methylcyclohexane |
| IUPAC Name | 1-isothiocyanato-2-methylcyclohexane |
| InChI | InChI=1S/C8H13NS/c1-7-4-2-3-5-8(7)9-6-10/h7-8H,2-5H2,1H3 |
| InChI Key | PZMGXEOAUNVRIR-UHFFFAOYSA-N |
| MDL Number | MFCD06655196 |
| Molecular Formula | C8H13NS |
| Molecular Weight | 155.2605 |
| SMILES | CC1C(N=C=S)CCCC1 |
| Synonyms | 1-isothiocyanato-2-methylcyclohexane,
885460-75-3,
AC1MYFGZ,
AC1Q2R18,
AKOS000212249,
AKOS016050208,
NE25732,
EN300-10919,
ZINC04200473,
CID3831004,
|
| Complexity | 149 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 155.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 155.259g/mol |
| Monoisotopic Mass | 155.077g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 44.4A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number