cis-(1S,2R)-2-methylcyclohexane-1-thiol

C7H14S — CID 22211639

IUPACcis-(1S,2R)-2-methylcyclohexane-1-thiol
SMILESC[C@@H]1CCCC[C@@H]1S
InChIInChI=1S/C7H14S/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyICOZZYFCTGILJV-RQJHMYQMSA-N
MW130.26 g/mol
LogP2.49
Rot. Bonds

About cis-(1S,2R)-2-methylcyclohexane-1-thiol

cis-(1S,2R)-2-methylcyclohexane-1-thiol (PubChem CID 22211639) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is cis-(1S,2R)-2-methylcyclohexane-1-thiol.

Molecular Properties

Compound Namecis-(1S,2R)-2-methylcyclohexane-1-thiol
PubChem CID22211639
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Namecis-(1S,2R)-2-methylcyclohexane-1-thiol
SMILESC[C@@H]1CCCC[C@@H]1S
InChIInChI=1S/C7H14S/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyICOZZYFCTGILJV-RQJHMYQMSA-N
XLogP2.49
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-cycloheptane-1,2-dithiol
CID 102083621
1,2-dimethylcyclononadecane
CID 123549851
1,2-dimethylcycloicosane
CID 123296856
1,2-dimethylcyclohexane;vanadium
CID 142004480
1,2-dimethylcyclohexane;ethane;propane
CID 142115318
cis-(1R,2S)-1,2-dimethylcyclohexane;methanamine
CID 142167756
1,2,3-trimethylcycloheptane
CID 54005509
(3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol
CID 130182234
2-methylcyclopropane-1-thiol
CID 123630782
1,2-dimethylcyclohexane;2-methylpropane
CID 143562785
1,2-dimethylcyclohexane;methane;molecular iodine
CID 159309824
(2,7-dimethylcycloheptyl)methanamine
CID 83905212

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methylcyclohexane-1-thiol?
The IUPAC name of cis-(1S,2R)-2-methylcyclohexane-1-thiol (CID 22211639) is cis-(1S,2R)-2-methylcyclohexane-1-thiol.
What is the SMILES notation for cis-(1S,2R)-2-methylcyclohexane-1-thiol?
The canonical SMILES for cis-(1S,2R)-2-methylcyclohexane-1-thiol is C[C@@H]1CCCC[C@@H]1S.
What is the InChIKey of cis-(1S,2R)-2-methylcyclohexane-1-thiol?
The InChIKey is ICOZZYFCTGILJV-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H14S/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of cis-(1S,2R)-2-methylcyclohexane-1-thiol?
cis-(1S,2R)-2-methylcyclohexane-1-thiol has a molecular weight of 130.26 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methylcyclohexane-1-thiol is sourced from PubChem (CID 22211639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).