(5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol

C13H22S — CID 89228050

IUPAC(5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol
SMILESCC1CCC(C2=CCC(S)C[C@H]2C)C1
InChIInChI=1S/C13H22S/c1-9-3-4-11(7-9)13-6-5-12(14)8-10(13)2/h6,9-12,14H,3-5,7-8H2,1-2H3/t9?,10-,11?,12?/m1/s1
InChIKeyWHIBJYMSCDMEIK-HPDCSRJSSA-N
MW210.39 g/mol
LogP4.08
Rot. Bonds1

About (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol

(5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol (PubChem CID 89228050) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol.

Molecular Properties

Compound Name(5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol
PubChem CID89228050
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name(5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol
SMILESCC1CCC(C2=CCC(S)C[C@H]2C)C1
InChIInChI=1S/C13H22S/c1-9-3-4-11(7-9)13-6-5-12(14)8-10(13)2/h6,9-12,14H,3-5,7-8H2,1-2H3/t9?,10-,11?,12?/m1/s1
InChIKeyWHIBJYMSCDMEIK-HPDCSRJSSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol?
The IUPAC name of (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol (CID 89228050) is (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol.
What is the SMILES notation for (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol?
The canonical SMILES for (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol is CC1CCC(C2=CCC(S)C[C@H]2C)C1.
What is the InChIKey of (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol?
The InChIKey is WHIBJYMSCDMEIK-HPDCSRJSSA-N. The full InChI is InChI=1S/C13H22S/c1-9-3-4-11(7-9)13-6-5-12(14)8-10(13)2/h6,9-12,14H,3-5,7-8H2,1-2H3/t9?,10-,11?,12?/m1/s1.
What are the key properties of (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol?
(5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol has a molecular weight of 210.39 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-4-(3-methylcyclopentyl)cyclohex-3-ene-1-thiol is sourced from PubChem (CID 89228050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).