(2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol

C12H22OS — CID 14090486

IUPAC(2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol
SMILESC=C(C)C(CC/C(C)=C/CO)CSC
InChIInChI=1S/C12H22OS/c1-10(2)12(9-14-4)6-5-11(3)7-8-13/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7+
InChIKeyFSKJMKSEHMAXHS-YRNVUSSQSA-N
MW214.37 g/mol
LogP3.26
Rot. Bonds7

About (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol

(2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol (PubChem CID 14090486) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol
PubChem CID14090486
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name(2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol
SMILESC=C(C)C(CC/C(C)=C/CO)CSC
InChIInChI=1S/C12H22OS/c1-10(2)12(9-14-4)6-5-11(3)7-8-13/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7+
InChIKeyFSKJMKSEHMAXHS-YRNVUSSQSA-N
XLogP3.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-Hydroxy-4-hexenyl)tetrahydrothiophene
CID 85611852
(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
CID 162417045
(2E,4E)-3,7,11-trimethyl-11-methylsulfanyldodeca-2,4-dien-1-ol
CID 21549371
3,7,11-Trimethyl-11-methylsulfanyldodeca-2,4-dien-1-ol
CID 54530583
2-[(E)-3-methylnon-6-enyl]sulfanylethanol
CID 59324361
(2E,8E)-5-[2-(2-hydroxyethylsulfanyl)ethyl]deca-2,8-diene-1,10-diol
CID 60089197
2-(3-Methylnon-6-enylsulfanyl)ethanol
CID 72255942
(2E,6E)-3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
CID 88547643
[(2R)-2-propan-2-yl-2,3-dihydrothiophen-5-yl]methanol
CID 90299717
[3-methyl-2-[(2R)-thiolan-2-yl]-2,3-dihydrothiophen-5-yl]methanol
CID 117808357
3,7-Dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
CID 123680401
4-Methyl-1-(3-methylhexan-3-ylsulfanyl)hex-4-en-3-ol
CID 137545736

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol?
The IUPAC name of (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol (CID 14090486) is (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol.
What is the SMILES notation for (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol?
The canonical SMILES for (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol is C=C(C)C(CC/C(C)=C/CO)CSC.
What is the InChIKey of (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol?
The InChIKey is FSKJMKSEHMAXHS-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H22OS/c1-10(2)12(9-14-4)6-5-11(3)7-8-13/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7+.
What are the key properties of (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol?
(2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol has a molecular weight of 214.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol is sourced from PubChem (CID 14090486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).