1-methylsulfinylheptan-2-one

C8H16O2S — CID 537515

IUPAC1-methylsulfinylheptan-2-one
SMILESCCCCCC(=O)CS(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-5-6-8(9)7-11(2)10/h3-7H2,1-2H3
InChIKeyLCAUOLWVIJUNBB-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.51
Rot. Bonds6

About 1-methylsulfinylheptan-2-one

1-methylsulfinylheptan-2-one (PubChem CID 537515) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-methylsulfinylheptan-2-one.

Molecular Properties

Compound Name1-methylsulfinylheptan-2-one
PubChem CID537515
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name1-methylsulfinylheptan-2-one
SMILESCCCCCC(=O)CS(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-5-6-8(9)7-11(2)10/h3-7H2,1-2H3
InChIKeyLCAUOLWVIJUNBB-UHFFFAOYSA-N
XLogP1.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methylsulfinylheptan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylheptan-2-one?
The IUPAC name of 1-methylsulfinylheptan-2-one (CID 537515) is 1-methylsulfinylheptan-2-one.
What is the SMILES notation for 1-methylsulfinylheptan-2-one?
The canonical SMILES for 1-methylsulfinylheptan-2-one is CCCCCC(=O)CS(C)=O.
What is the InChIKey of 1-methylsulfinylheptan-2-one?
The InChIKey is LCAUOLWVIJUNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-5-6-8(9)7-11(2)10/h3-7H2,1-2H3.
What are the key properties of 1-methylsulfinylheptan-2-one?
1-methylsulfinylheptan-2-one has a molecular weight of 176.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylheptan-2-one is sourced from PubChem (CID 537515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).