(3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol

C11H20S — CID 130182234

IUPAC(3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol
SMILESC/C=C\CC1C(S)CCC[C@@H]1C
InChIInChI=1S/C11H20S/c1-3-4-7-10-9(2)6-5-8-11(10)12/h3-4,9-12H,5-8H2,1-2H3/b4-3-/t9-,10?,11?/m0/s1
InChIKeyOOQSSZSDHIVPST-CXHBQCLRSA-N
MW184.35 g/mol
LogP3.69
Rot. Bonds2

About (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol

(3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol (PubChem CID 130182234) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol.

Molecular Properties

Compound Name(3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol
PubChem CID130182234
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name(3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol
SMILESC/C=C\CC1C(S)CCC[C@@H]1C
InChIInChI=1S/C11H20S/c1-3-4-7-10-9(2)6-5-8-11(10)12/h3-4,9-12H,5-8H2,1-2H3/b4-3-/t9-,10?,11?/m0/s1
InChIKeyOOQSSZSDHIVPST-CXHBQCLRSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-methylcyclohexane-1-thiol
CID 22211639
1-[(E)-but-2-enyl]-2-methylcyclohexane;ethane
CID 143661661
cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane
CID 173431731
1-[(Z)-but-2-enyl]-2-methylcyclopropane
CID 143324867
(2S)-1-but-2-enyl-2-methylcyclopropane
CID 59524462
trans-(1R,3R)-2-ethyl-1,3-dimethylcyclohexane
CID 124506499
1,3-dimethyl-2-(2-methylpropyl)cyclohexane
CID 91143805
1-but-2-enyl-2-chlorocyclopentane
CID 137320262
3-methyl-2-prop-2-enylcyclohexan-1-ol
CID 71440529
(1Z,5Z)-9-but-2-enylcyclododeca-1,5-diene
CID 173246216
2-[(E)-but-2-enyl]-3-methylcyclopentan-1-one
CID 131233020
ethane;trans-(1R,2R)-1,2-dimethylcyclopentane
CID 91129712

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol?
The IUPAC name of (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol (CID 130182234) is (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol.
What is the SMILES notation for (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol?
The canonical SMILES for (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol is C/C=C\CC1C(S)CCC[C@@H]1C.
What is the InChIKey of (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol?
The InChIKey is OOQSSZSDHIVPST-CXHBQCLRSA-N. The full InChI is InChI=1S/C11H20S/c1-3-4-7-10-9(2)6-5-8-11(10)12/h3-4,9-12H,5-8H2,1-2H3/b4-3-/t9-,10?,11?/m0/s1.
What are the key properties of (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol?
(3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol has a molecular weight of 184.35 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(Z)-but-2-enyl]-3-methylcyclohexane-1-thiol is sourced from PubChem (CID 130182234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).