(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol

C10H18OS — CID 167102742

IUPAC(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol
SMILESC/C=C(\C=C/CCCO)C(C)S
InChIInChI=1S/C10H18OS/c1-3-10(9(2)12)7-5-4-6-8-11/h3,5,7,9,11-12H,4,6,8H2,1-2H3/b7-5-,10-3+
InChIKeyQYYMICLBZYMWRL-RUFITYTOSA-N
MW186.32 g/mol
LogP2.58
Rot. Bonds5

About (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol

(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol (PubChem CID 167102742) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol.

Molecular Properties

Compound Name(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol
PubChem CID167102742
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol
SMILESC/C=C(\C=C/CCCO)C(C)S
InChIInChI=1S/C10H18OS/c1-3-10(9(2)12)7-5-4-6-8-11/h3,5,7,9,11-12H,4,6,8H2,1-2H3/b7-5-,10-3+
InChIKeyQYYMICLBZYMWRL-RUFITYTOSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol?
The IUPAC name of (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol (CID 167102742) is (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol.
What is the SMILES notation for (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol?
The canonical SMILES for (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol is C/C=C(\C=C/CCCO)C(C)S.
What is the InChIKey of (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol?
The InChIKey is QYYMICLBZYMWRL-RUFITYTOSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-10(9(2)12)7-5-4-6-8-11/h3,5,7,9,11-12H,4,6,8H2,1-2H3/b7-5-,10-3+.
What are the key properties of (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol?
(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol has a molecular weight of 186.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol is sourced from PubChem (CID 167102742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).