(3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol

C8H12OS — CID 89074754

IUPAC(3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol
SMILESC=C(/C=C\C(S)=C/C)CO
InChIInChI=1S/C8H12OS/c1-3-8(10)5-4-7(2)6-9/h3-5,9-10H,2,6H2,1H3/b5-4-,8-3+
InChIKeyXKQXPGHJYSSEDE-UEQFWHKLSA-N
MW156.25 g/mol
LogP1.92
Rot. Bonds3

About (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol

(3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol (PubChem CID 89074754) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol
PubChem CID89074754
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol
SMILESC=C(/C=C\C(S)=C/C)CO
InChIInChI=1S/C8H12OS/c1-3-8(10)5-4-7(2)6-9/h3-5,9-10H,2,6H2,1H3/b5-4-,8-3+
InChIKeyXKQXPGHJYSSEDE-UEQFWHKLSA-N
XLogP1.92
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.92
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 (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol?
The IUPAC name of (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol (CID 89074754) is (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol.
What is the SMILES notation for (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol?
The canonical SMILES for (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol is C=C(/C=C\C(S)=C/C)CO.
What is the InChIKey of (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol?
The InChIKey is XKQXPGHJYSSEDE-UEQFWHKLSA-N. The full InChI is InChI=1S/C8H12OS/c1-3-8(10)5-4-7(2)6-9/h3-5,9-10H,2,6H2,1H3/b5-4-,8-3+.
What are the key properties of (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol?
(3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol has a molecular weight of 156.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol is sourced from PubChem (CID 89074754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).