2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol

C12H22OS2 — CID 144667399

IUPAC2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol
SMILESC=C/C=C(/CC)C(CCC)SSCCO
InChIInChI=1S/C12H22OS2/c1-4-7-11(6-3)12(8-5-2)15-14-10-9-13/h4,7,12-13H,1,5-6,8-10H2,2-3H3/b11-7-
InChIKeyXSRWZZYNXLMVJR-XFFZJAGNSA-N
MW246.44 g/mol
LogP4.05
Rot. Bonds9

About 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol

2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol (PubChem CID 144667399) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol
PubChem CID144667399
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol
SMILESC=C/C=C(/CC)C(CCC)SSCCO
InChIInChI=1S/C12H22OS2/c1-4-7-11(6-3)12(8-5-2)15-14-10-9-13/h4,7,12-13H,1,5-6,8-10H2,2-3H3/b11-7-
InChIKeyXSRWZZYNXLMVJR-XFFZJAGNSA-N
XLogP4.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol?
The IUPAC name of 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol (CID 144667399) is 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol.
What is the SMILES notation for 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol?
The canonical SMILES for 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol is C=C/C=C(/CC)C(CCC)SSCCO.
What is the InChIKey of 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol?
The InChIKey is XSRWZZYNXLMVJR-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H22OS2/c1-4-7-11(6-3)12(8-5-2)15-14-10-9-13/h4,7,12-13H,1,5-6,8-10H2,2-3H3/b11-7-.
What are the key properties of 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol?
2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol has a molecular weight of 246.44 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol is sourced from PubChem (CID 144667399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).