4-cyclohexylhexa-1,5-diene-3-thiol

C12H20S — CID 123989956

IUPAC4-cyclohexylhexa-1,5-diene-3-thiol
SMILESC=CC(S)C(C=C)C1CCCCC1
InChIInChI=1S/C12H20S/c1-3-11(12(13)4-2)10-8-6-5-7-9-10/h3-4,10-13H,1-2,5-9H2
InChIKeyWIXCWBXRNFKWPT-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.85
Rot. Bonds4

About 4-cyclohexylhexa-1,5-diene-3-thiol

4-cyclohexylhexa-1,5-diene-3-thiol (PubChem CID 123989956) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 4-cyclohexylhexa-1,5-diene-3-thiol.

Molecular Properties

Compound Name4-cyclohexylhexa-1,5-diene-3-thiol
PubChem CID123989956
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name4-cyclohexylhexa-1,5-diene-3-thiol
SMILESC=CC(S)C(C=C)C1CCCCC1
InChIInChI=1S/C12H20S/c1-3-11(12(13)4-2)10-8-6-5-7-9-10/h3-4,10-13H,1-2,5-9H2
InChIKeyWIXCWBXRNFKWPT-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.85
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

[(E)-2-methylsulfanylethenyl]cyclohexane
CID 134986023
1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
2-Allylcyclohexanethiol
CID 12396254
1-Methyl-2-allylcyclohexane-1-thiol
CID 12396256
2-(alpha-Methyl-beta-propenyl)-1-cyclohexanethiol
CID 12396262
3-(Cyclohex-2-en-1-yl)propane-1-thiol
CID 12396317
[(Z)-2-methylsulfanylethenyl]cyclohexane
CID 134933564
1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
3-Ethenyloctane-1-thiol
CID 12400865
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660
3,3-Dicyclohexyldithiole
CID 20491528
(E)-4-cyclohexylbut-2-ene-1-thiol
CID 23317575

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylhexa-1,5-diene-3-thiol?
The IUPAC name of 4-cyclohexylhexa-1,5-diene-3-thiol (CID 123989956) is 4-cyclohexylhexa-1,5-diene-3-thiol.
What is the SMILES notation for 4-cyclohexylhexa-1,5-diene-3-thiol?
The canonical SMILES for 4-cyclohexylhexa-1,5-diene-3-thiol is C=CC(S)C(C=C)C1CCCCC1.
What is the InChIKey of 4-cyclohexylhexa-1,5-diene-3-thiol?
The InChIKey is WIXCWBXRNFKWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-3-11(12(13)4-2)10-8-6-5-7-9-10/h3-4,10-13H,1-2,5-9H2.
What are the key properties of 4-cyclohexylhexa-1,5-diene-3-thiol?
4-cyclohexylhexa-1,5-diene-3-thiol has a molecular weight of 196.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylhexa-1,5-diene-3-thiol is sourced from PubChem (CID 123989956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).