6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol

C15H30OS4 — CID 102134419

IUPAC6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol
SMILESCCCCCCCS/C(S)=C(/S)SCCCCCCO
InChIInChI=1S/C15H30OS4/c1-2-3-4-6-9-12-19-14(17)15(18)20-13-10-7-5-8-11-16/h16-18H,2-13H2,1H3/b15-14-
InChIKeyNDRCELLXLJMAOR-PFONDFGASA-N
MW354.67 g/mol
LogP5.96
Rot. Bonds14

About 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol

6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol (PubChem CID 102134419) has the molecular formula C15H30OS4 and a molecular weight of 354.67 g/mol. Its IUPAC name is 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol.

Molecular Properties

Compound Name6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol
PubChem CID102134419
Molecular FormulaC15H30OS4
Molecular Weight354.67 g/mol
Exact Mass354.12
IUPAC Name6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol
SMILESCCCCCCCS/C(S)=C(/S)SCCCCCCO
InChIInChI=1S/C15H30OS4/c1-2-3-4-6-9-12-19-14(17)15(18)20-13-10-7-5-8-11-16/h16-18H,2-13H2,1H3/b15-14-
InChIKeyNDRCELLXLJMAOR-PFONDFGASA-N
XLogP5.96
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.67
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol?
The IUPAC name of 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol (CID 102134419) is 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol.
What is the SMILES notation for 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol?
The canonical SMILES for 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol is CCCCCCCS/C(S)=C(/S)SCCCCCCO.
What is the InChIKey of 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol?
The InChIKey is NDRCELLXLJMAOR-PFONDFGASA-N. The full InChI is InChI=1S/C15H30OS4/c1-2-3-4-6-9-12-19-14(17)15(18)20-13-10-7-5-8-11-16/h16-18H,2-13H2,1H3/b15-14-.
What are the key properties of 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol?
6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol has a molecular weight of 354.67 g/mol, XLogP of 5.96, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol is sourced from PubChem (CID 102134419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).