2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid

C9H15NO3S — CID 130639167

IUPAC2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid
SMILESCSC1CCCCN(C(=O)C(=O)O)C1
InChIInChI=1S/C9H15NO3S/c1-14-7-4-2-3-5-10(6-7)8(11)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyDWOSIVJOVXCYDL-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.82
Rot. Bonds1

About 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid

2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid (PubChem CID 130639167) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid
PubChem CID130639167
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid
SMILESCSC1CCCCN(C(=O)C(=O)O)C1
InChIInChI=1S/C9H15NO3S/c1-14-7-4-2-3-5-10(6-7)8(11)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyDWOSIVJOVXCYDL-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid 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-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
CID 127011788
3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid
CID 122018468
(E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one
CID 59971173
(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide
CID 129380897
2-cyclopentyl-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 100698504
1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone
CID 124588083
3-methylsulfanylazetidine-1-carboxylic acid
CID 118168697
3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone
CID 114238455
(3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide
CID 97246357
(3S)-3-methylsulfanyl-N-thiophen-2-ylpiperidine-1-carboxamide
CID 100702386
N-(4-methyl-2-pyridinyl)-3-methylsulfanylazepane-1-carboxamide
CID 75503755
N-[4-(3-methylsulfanylazepane-1-carbonyl)-3-pyridinyl]acetamide
CID 138030152

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid (CID 130639167) is 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid is CSC1CCCCN(C(=O)C(=O)O)C1.
What is the InChIKey of 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid?
The InChIKey is DWOSIVJOVXCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-14-7-4-2-3-5-10(6-7)8(11)9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid?
2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid has a molecular weight of 217.29 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 130639167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).