8-methyl-7-(2-sulfanylethyl)nonan-2-one

C12H24OS — CID 167605476

IUPAC8-methyl-7-(2-sulfanylethyl)nonan-2-one
SMILESCC(=O)CCCCC(CCS)C(C)C
InChIInChI=1S/C12H24OS/c1-10(2)12(8-9-14)7-5-4-6-11(3)13/h10,12,14H,4-9H2,1-3H3
InChIKeyWBRXTIBUSYVJHB-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.73
Rot. Bonds8

About 8-methyl-7-(2-sulfanylethyl)nonan-2-one

8-methyl-7-(2-sulfanylethyl)nonan-2-one (PubChem CID 167605476) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 8-methyl-7-(2-sulfanylethyl)nonan-2-one.

Molecular Properties

Compound Name8-methyl-7-(2-sulfanylethyl)nonan-2-one
PubChem CID167605476
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name8-methyl-7-(2-sulfanylethyl)nonan-2-one
SMILESCC(=O)CCCCC(CCS)C(C)C
InChIInChI=1S/C12H24OS/c1-10(2)12(8-9-14)7-5-4-6-11(3)13/h10,12,14H,4-9H2,1-3H3
InChIKeyWBRXTIBUSYVJHB-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-methyl-7-(2-sulfanylethyl)nonan-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

Related Compounds

8-ethyl-10-sulfanyldecan-2-one
CID 90909179
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
14-methylpentadecane-2,8-dione
CID 159096890
4-propan-2-yltridecanedioic acid
CID 89462397
5,9-dimethyl-11-sulfanylundecan-2-one
CID 121451514
8-propan-2-yldocosan-10-one
CID 172567121
18,18-dihydroxyoctadecan-2-one
CID 123837048
7-methyldecan-2-one
CID 54155197
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
5-(hydroxymethyl)-6-methylheptan-2-one
CID 101348452

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-(2-sulfanylethyl)nonan-2-one?
The IUPAC name of 8-methyl-7-(2-sulfanylethyl)nonan-2-one (CID 167605476) is 8-methyl-7-(2-sulfanylethyl)nonan-2-one.
What is the SMILES notation for 8-methyl-7-(2-sulfanylethyl)nonan-2-one?
The canonical SMILES for 8-methyl-7-(2-sulfanylethyl)nonan-2-one is CC(=O)CCCCC(CCS)C(C)C.
What is the InChIKey of 8-methyl-7-(2-sulfanylethyl)nonan-2-one?
The InChIKey is WBRXTIBUSYVJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-10(2)12(8-9-14)7-5-4-6-11(3)13/h10,12,14H,4-9H2,1-3H3.
What are the key properties of 8-methyl-7-(2-sulfanylethyl)nonan-2-one?
8-methyl-7-(2-sulfanylethyl)nonan-2-one has a molecular weight of 216.39 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(2-sulfanylethyl)nonan-2-one is sourced from PubChem (CID 167605476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).