(3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol

C18H32OS — CID 89340575

IUPAC(3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol
SMILESC=C[C@H](SC1CCCCC1)[C@H](O)C/C=C\CCCCC
InChIInChI=1S/C18H32OS/c1-3-5-6-7-8-12-15-17(19)18(4-2)20-16-13-10-9-11-14-16/h4,8,12,16-19H,2-3,5-7,9-11,13-15H2,1H3/b12-8-/t17-,18+/m1/s1
InChIKeyDNCLBVPORVAUIE-LPUZSPFPSA-N
MW296.52 g/mol
LogP5.49
Rot. Bonds10

About (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol

(3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol (PubChem CID 89340575) has the molecular formula C18H32OS and a molecular weight of 296.52 g/mol. Its IUPAC name is (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol
PubChem CID89340575
Molecular FormulaC18H32OS
Molecular Weight296.52 g/mol
Exact Mass296.22
IUPAC Name(3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol
SMILESC=C[C@H](SC1CCCCC1)[C@H](O)C/C=C\CCCCC
InChIInChI=1S/C18H32OS/c1-3-5-6-7-8-12-15-17(19)18(4-2)20-16-13-10-9-11-14-16/h4,8,12,16-19H,2-3,5-7,9-11,13-15H2,1H3/b12-8-/t17-,18+/m1/s1
InChIKeyDNCLBVPORVAUIE-LPUZSPFPSA-N
XLogP5.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 164136158
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CID 42629849
CID 42629849

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol?
The IUPAC name of (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol (CID 89340575) is (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol.
What is the SMILES notation for (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol?
The canonical SMILES for (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol is C=C[C@H](SC1CCCCC1)[C@H](O)C/C=C\CCCCC.
What is the InChIKey of (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol?
The InChIKey is DNCLBVPORVAUIE-LPUZSPFPSA-N. The full InChI is InChI=1S/C18H32OS/c1-3-5-6-7-8-12-15-17(19)18(4-2)20-16-13-10-9-11-14-16/h4,8,12,16-19H,2-3,5-7,9-11,13-15H2,1H3/b12-8-/t17-,18+/m1/s1.
What are the key properties of (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol?
(3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol has a molecular weight of 296.52 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol is sourced from PubChem (CID 89340575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).