2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene

C19H36OS — CID 142384025

IUPAC2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene
SMILESC=C(C1CCCCC1)C(S)(CC)OC.C=CCC(C)(C)C
InChIInChI=1S/C12H22OS.C7H14/c1-4-12(14,13-3)10(2)11-8-6-5-7-9-11;1-5-6-7(2,3)4/h11,14H,2,4-9H2,1,3H3;5H,1,6H2,2-4H3
InChIKeyXWFTZBFIQPIQLT-UHFFFAOYSA-N
MW312.56 g/mol
LogP6.41
Rot. Bonds5

About 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene

2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene (PubChem CID 142384025) has the molecular formula C19H36OS and a molecular weight of 312.56 g/mol. Its IUPAC name is 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene.

Molecular Properties

Compound Name2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene
PubChem CID142384025
Molecular FormulaC19H36OS
Molecular Weight312.56 g/mol
Exact Mass312.25
IUPAC Name2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene
SMILESC=C(C1CCCCC1)C(S)(CC)OC.C=CCC(C)(C)C
InChIInChI=1S/C12H22OS.C7H14/c1-4-12(14,13-3)10(2)11-8-6-5-7-9-11;1-5-6-7(2,3)4/h11,14H,2,4-9H2,1,3H3;5H,1,6H2,2-4H3
InChIKeyXWFTZBFIQPIQLT-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene?
The IUPAC name of 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene (CID 142384025) is 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene.
What is the SMILES notation for 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene?
The canonical SMILES for 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene is C=C(C1CCCCC1)C(S)(CC)OC.C=CCC(C)(C)C.
What is the InChIKey of 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene?
The InChIKey is XWFTZBFIQPIQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS.C7H14/c1-4-12(14,13-3)10(2)11-8-6-5-7-9-11;1-5-6-7(2,3)4/h11,14H,2,4-9H2,1,3H3;5H,1,6H2,2-4H3.
What are the key properties of 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene?
2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene has a molecular weight of 312.56 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-methoxypent-1-ene-3-thiol;4,4-dimethylpent-1-ene is sourced from PubChem (CID 142384025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).