3-octan-3-ylsulfanyloctane

C16H34S — CID 15742914

IUPAC3-octan-3-ylsulfanyloctane
SMILESCCCCCC(CC)SC(CC)CCCCC
InChIInChI=1S/C16H34S/c1-5-9-11-13-15(7-3)17-16(8-4)14-12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyHLZHBPQYXCCFGL-UHFFFAOYSA-N
MW258.51 g/mol
LogP6.44
Rot. Bonds12

About 3-octan-3-ylsulfanyloctane

3-octan-3-ylsulfanyloctane (PubChem CID 15742914) has the molecular formula C16H34S and a molecular weight of 258.51 g/mol. Its IUPAC name is 3-octan-3-ylsulfanyloctane.

Molecular Properties

Compound Name3-octan-3-ylsulfanyloctane
PubChem CID15742914
Molecular FormulaC16H34S
Molecular Weight258.51 g/mol
Exact Mass258.24
IUPAC Name3-octan-3-ylsulfanyloctane
SMILESCCCCCC(CC)SC(CC)CCCCC
InChIInChI=1S/C16H34S/c1-5-9-11-13-15(7-3)17-16(8-4)14-12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyHLZHBPQYXCCFGL-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-octan-3-ylsulfanyloctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nonan-3-ylsulfanylnonane
CID 54313022
8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol
CID 54165456
2-octan-3-ylsulfanylacetic acid
CID 146585944
3-methylsulfanylheptane;propane
CID 162726510
6-butylsulfanyldodecane
CID 137401964
7-(disulfanyl)tetracosane
CID 175109513
pentadecan-3-ylsulfanylbenzene
CID 22237783
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171
1,2-bis(methylsulfanyl)pentacosane
CID 528999
1,2-bis(methylsulfanyl)octane
CID 54304137
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246

Frequently Asked Questions

What is the IUPAC name of 3-octan-3-ylsulfanyloctane?
The IUPAC name of 3-octan-3-ylsulfanyloctane (CID 15742914) is 3-octan-3-ylsulfanyloctane.
What is the SMILES notation for 3-octan-3-ylsulfanyloctane?
The canonical SMILES for 3-octan-3-ylsulfanyloctane is CCCCCC(CC)SC(CC)CCCCC.
What is the InChIKey of 3-octan-3-ylsulfanyloctane?
The InChIKey is HLZHBPQYXCCFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S/c1-5-9-11-13-15(7-3)17-16(8-4)14-12-10-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 3-octan-3-ylsulfanyloctane?
3-octan-3-ylsulfanyloctane has a molecular weight of 258.51 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-3-ylsulfanyloctane is sourced from PubChem (CID 15742914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).