1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane

C16H34S4 — CID 163195823

IUPAC1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane
SMILESCCCCCC(SCC)SSC(CCCCC)SCC
InChIInChI=1S/C16H34S4/c1-5-9-11-13-15(17-7-3)19-20-16(18-8-4)14-12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyUMFIWSICSZAJPU-UHFFFAOYSA-N
MW354.72 g/mol
LogP7.69
Rot. Bonds15

About 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane

1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane (PubChem CID 163195823) has the molecular formula C16H34S4 and a molecular weight of 354.72 g/mol. Its IUPAC name is 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane.

Molecular Properties

Compound Name1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane
PubChem CID163195823
Molecular FormulaC16H34S4
Molecular Weight354.72 g/mol
Exact Mass354.15
IUPAC Name1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane
SMILESCCCCCC(SCC)SSC(CCCCC)SCC
InChIInChI=1S/C16H34S4/c1-5-9-11-13-15(17-7-3)19-20-16(18-8-4)14-12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyUMFIWSICSZAJPU-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.72
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane?
The IUPAC name of 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane (CID 163195823) is 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane.
What is the SMILES notation for 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane?
The canonical SMILES for 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane is CCCCCC(SCC)SSC(CCCCC)SCC.
What is the InChIKey of 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane?
The InChIKey is UMFIWSICSZAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S4/c1-5-9-11-13-15(17-7-3)19-20-16(18-8-4)14-12-10-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane?
1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane has a molecular weight of 354.72 g/mol, XLogP of 7.69, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane is sourced from PubChem (CID 163195823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).