(3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol

C9H14OS — CID 144842857

IUPAC(3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol
SMILESC=C/C(CS)=C(\C=C)CCO
InChIInChI=1S/C9H14OS/c1-3-8(5-6-10)9(4-2)7-11/h3-4,10-11H,1-2,5-7H2/b9-8-
InChIKeyLTNLXCFJVJZQFO-HJWRWDBZSA-N
MW170.28 g/mol
LogP1.97
Rot. Bonds5

About (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol

(3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol (PubChem CID 144842857) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol
PubChem CID144842857
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name(3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol
SMILESC=C/C(CS)=C(\C=C)CCO
InChIInChI=1S/C9H14OS/c1-3-8(5-6-10)9(4-2)7-11/h3-4,10-11H,1-2,5-7H2/b9-8-
InChIKeyLTNLXCFJVJZQFO-HJWRWDBZSA-N
XLogP1.97
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.97
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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Related Compounds

3-(2-Hydroxyethyl)cyclohexa-2,4-diene-1-thione
CID 87226274
2-Sulfanylhexa-3,5-dien-1-ol
CID 88653745
(3Z)-3-(sulfanylmethylidene)pent-4-en-1-ol
CID 89366181
(3E,5Z)-3-methyl-6-sulfanylhexa-3,5-dien-1-ol
CID 89366187
(3E,5E)-3-methyl-6-sulfanylocta-3,5,7-trien-1-ol
CID 130239649
(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol
CID 138738701
(4Z,6E)-8-methylidene-7-sulfanyldeca-4,6,9-trien-1-ol
CID 142237051
(4Z,6E)-7-methyl-8-sulfanylnona-4,6-dien-2-ol
CID 143683535
(3E,5E)-3,6-dimethyl-8-sulfanylocta-3,5-dien-1-ol;ethane
CID 143876716
(3Z,5E)-3-ethenyl-5-(sulfanylmethyl)hepta-3,5-dien-1-ol
CID 153591761
Cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol
CID 163804141
(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol
CID 167102742

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol?
The IUPAC name of (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol (CID 144842857) is (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol.
What is the SMILES notation for (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol?
The canonical SMILES for (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol is C=C/C(CS)=C(\C=C)CCO.
What is the InChIKey of (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol?
The InChIKey is LTNLXCFJVJZQFO-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-8(5-6-10)9(4-2)7-11/h3-4,10-11H,1-2,5-7H2/b9-8-.
What are the key properties of (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol?
(3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol has a molecular weight of 170.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol is sourced from PubChem (CID 144842857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).