1-methylsulfinylpentadecane

C16H34OS — CID 15553502

IUPAC1-methylsulfinylpentadecane
SMILESCCCCCCCCCCCCCCCS(C)=O
InChIInChI=1S/C16H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17/h3-16H2,1-2H3
InChIKeyIXPHVDKKXISFJU-UHFFFAOYSA-N
MW274.51 g/mol
LogP5.46
Rot. Bonds14

About 1-methylsulfinylpentadecane

1-methylsulfinylpentadecane (PubChem CID 15553502) has the molecular formula C16H34OS and a molecular weight of 274.51 g/mol. Its IUPAC name is 1-methylsulfinylpentadecane.

Molecular Properties

Compound Name1-methylsulfinylpentadecane
PubChem CID15553502
Molecular FormulaC16H34OS
Molecular Weight274.51 g/mol
Exact Mass274.23
IUPAC Name1-methylsulfinylpentadecane
SMILESCCCCCCCCCCCCCCCS(C)=O
InChIInChI=1S/C16H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17/h3-16H2,1-2H3
InChIKeyIXPHVDKKXISFJU-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methylsulfinylpentadecane 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

1-methylsulfinylicosane
CID 53482744
1-heptadecylsulfinylheptadecane
CID 54059826
1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
pentadecane-1-sulfinic acid
CID 20739365
1-methylsulfinyltridecan-3-ol
CID 22142099
lithium octadecane-1-sulfinate
CID 23714371
sodium nonane-1-sulfinate
CID 86740195
silver dodecane-1-sulfinate
CID 86740193
methyl-methylidene-octyl-λ4-sulfane
CID 101255779
tetradecylsulfinylmethanol
CID 88782233
1-[(S)-propan-2-ylsulfinyl]decane
CID 10955441

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylpentadecane?
The IUPAC name of 1-methylsulfinylpentadecane (CID 15553502) is 1-methylsulfinylpentadecane.
What is the SMILES notation for 1-methylsulfinylpentadecane?
The canonical SMILES for 1-methylsulfinylpentadecane is CCCCCCCCCCCCCCCS(C)=O.
What is the InChIKey of 1-methylsulfinylpentadecane?
The InChIKey is IXPHVDKKXISFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17/h3-16H2,1-2H3.
What are the key properties of 1-methylsulfinylpentadecane?
1-methylsulfinylpentadecane has a molecular weight of 274.51 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylpentadecane is sourced from PubChem (CID 15553502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).