6-butylsulfanyldodecane

C16H34S — CID 137401964

IUPAC6-butylsulfanyldodecane
SMILESCCCCCCC(CCCCC)SCCCC
InChIInChI=1S/C16H34S/c1-4-7-10-12-14-16(13-11-8-5-2)17-15-9-6-3/h16H,4-15H2,1-3H3
InChIKeyVGNXAUZSEKYNAZ-UHFFFAOYSA-N
MW258.51 g/mol
LogP6.44
Rot. Bonds13

About 6-butylsulfanyldodecane

6-butylsulfanyldodecane (PubChem CID 137401964) has the molecular formula C16H34S and a molecular weight of 258.51 g/mol. Its IUPAC name is 6-butylsulfanyldodecane.

Molecular Properties

Compound Name6-butylsulfanyldodecane
PubChem CID137401964
Molecular FormulaC16H34S
Molecular Weight258.51 g/mol
Exact Mass258.24
IUPAC Name6-butylsulfanyldodecane
SMILESCCCCCCC(CCCCC)SCCCC
InChIInChI=1S/C16H34S/c1-4-7-10-12-14-16(13-11-8-5-2)17-15-9-6-3/h16H,4-15H2,1-3H3
InChIKeyVGNXAUZSEKYNAZ-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
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 6-butylsulfanyldodecane 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

2-dodecylsulfanyltetradecan-1-ol
CID 23171959
8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
3-nonan-3-ylsulfanylnonane
CID 54313022
7-(disulfanyl)tetracosane
CID 175109513
3-octan-3-ylsulfanyloctane
CID 15742914
1,2-bis(methylsulfanyl)pentacosane
CID 528999
1,2-bis(methylsulfanyl)octane
CID 54304137
1-hexadecylsulfanyldodecane-1-thiol
CID 90761073
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol
CID 54165456
1-(1-dodecylsulfanylbutylsulfanyl)dodecane
CID 21446623

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyldodecane?
The IUPAC name of 6-butylsulfanyldodecane (CID 137401964) is 6-butylsulfanyldodecane.
What is the SMILES notation for 6-butylsulfanyldodecane?
The canonical SMILES for 6-butylsulfanyldodecane is CCCCCCC(CCCCC)SCCCC.
What is the InChIKey of 6-butylsulfanyldodecane?
The InChIKey is VGNXAUZSEKYNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S/c1-4-7-10-12-14-16(13-11-8-5-2)17-15-9-6-3/h16H,4-15H2,1-3H3.
What are the key properties of 6-butylsulfanyldodecane?
6-butylsulfanyldodecane has a molecular weight of 258.51 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyldodecane is sourced from PubChem (CID 137401964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).