(3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol

C9H14OS — CID 130239649

IUPAC(3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol
SMILESC=C/C(S)=C\C=C(/C)CCO
InChIInChI=1S/C9H14OS/c1-3-9(11)5-4-8(2)6-7-10/h3-5,10-11H,1,6-7H2,2H3/b8-4+,9-5+
InChIKeyXOMUFKGBMHYELS-KBXRYBNXSA-N
MW170.28 g/mol
LogP2.31
Rot. Bonds4

About (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol

(3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol (PubChem CID 130239649) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol.

Molecular Properties

Compound Name(3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol
PubChem CID130239649
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name(3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol
SMILESC=C/C(S)=C\C=C(/C)CCO
InChIInChI=1S/C9H14OS/c1-3-9(11)5-4-8(2)6-7-10/h3-5,10-11H,1,6-7H2,2H3/b8-4+,9-5+
InChIKeyXOMUFKGBMHYELS-KBXRYBNXSA-N
XLogP2.31
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol?
The IUPAC name of (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol (CID 130239649) is (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol.
What is the SMILES notation for (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol?
The canonical SMILES for (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol is C=C/C(S)=C\C=C(/C)CCO.
What is the InChIKey of (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol?
The InChIKey is XOMUFKGBMHYELS-KBXRYBNXSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-9(11)5-4-8(2)6-7-10/h3-5,10-11H,1,6-7H2,2H3/b8-4+,9-5+.
What are the key properties of (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol?
(3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol has a molecular weight of 170.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol is sourced from PubChem (CID 130239649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).