(E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol

C12H22S — CID 89228057

IUPAC(E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol
SMILESCC1CCC(C(C)C(C)/C=C/S)C1
InChIInChI=1S/C12H22S/c1-9-4-5-12(8-9)11(3)10(2)6-7-13/h6-7,9-13H,4-5,8H2,1-3H3/b7-6+
InChIKeyCVXRVHPXVHIIKL-VOTSOKGWSA-N
MW198.38 g/mol
LogP4.14
Rot. Bonds3

About (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol

(E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol (PubChem CID 89228057) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol
PubChem CID89228057
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name(E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol
SMILESCC1CCC(C(C)C(C)/C=C/S)C1
InChIInChI=1S/C12H22S/c1-9-4-5-12(8-9)11(3)10(2)6-7-13/h6-7,9-13H,4-5,8H2,1-3H3/b7-6+
InChIKeyCVXRVHPXVHIIKL-VOTSOKGWSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol?
The IUPAC name of (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol (CID 89228057) is (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol.
What is the SMILES notation for (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol?
The canonical SMILES for (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol is CC1CCC(C(C)C(C)/C=C/S)C1.
What is the InChIKey of (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol?
The InChIKey is CVXRVHPXVHIIKL-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H22S/c1-9-4-5-12(8-9)11(3)10(2)6-7-13/h6-7,9-13H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol?
(E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol has a molecular weight of 198.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(3-methylcyclopentyl)pent-1-ene-1-thiol is sourced from PubChem (CID 89228057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).