2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol

C16H30S — CID 135126674

IUPAC2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol
SMILESC=C(CC(C)(S)CCC)C1CCCC(C)(C)C1
InChIInChI=1S/C16H30S/c1-6-9-16(5,17)11-13(2)14-8-7-10-15(3,4)12-14/h14,17H,2,6-12H2,1,3-5H3
InChIKeyNNZCMYPHPZZKDT-UHFFFAOYSA-N
MW254.48 g/mol
LogP5.64
Rot. Bonds5

About 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol

2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol (PubChem CID 135126674) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol.

Molecular Properties

Compound Name2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol
PubChem CID135126674
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol
SMILESC=C(CC(C)(S)CCC)C1CCCC(C)(C)C1
InChIInChI=1S/C16H30S/c1-6-9-16(5,17)11-13(2)14-8-7-10-15(3,4)12-14/h14,17H,2,6-12H2,1,3-5H3
InChIKeyNNZCMYPHPZZKDT-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 55.64
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 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol?
The IUPAC name of 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol (CID 135126674) is 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol.
What is the SMILES notation for 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol?
The canonical SMILES for 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol is C=C(CC(C)(S)CCC)C1CCCC(C)(C)C1.
What is the InChIKey of 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol?
The InChIKey is NNZCMYPHPZZKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S/c1-6-9-16(5,17)11-13(2)14-8-7-10-15(3,4)12-14/h14,17H,2,6-12H2,1,3-5H3.
What are the key properties of 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol?
2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol has a molecular weight of 254.48 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol is sourced from PubChem (CID 135126674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).