2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid

C9H15NO3S — CID 13457782

IUPAC2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(CS)C1=O
InChIInChI=1S/C9H15NO3S/c11-8(12)5-10-4-2-1-3-7(6-14)9(10)13/h7,14H,1-6H2,(H,11,12)
InChIKeyPLXBKETWEKRIDY-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.63
Rot. Bonds3

About 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid

2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid (PubChem CID 13457782) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid
PubChem CID13457782
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(CS)C1=O
InChIInChI=1S/C9H15NO3S/c11-8(12)5-10-4-2-1-3-7(6-14)9(10)13/h7,14H,1-6H2,(H,11,12)
InChIKeyPLXBKETWEKRIDY-UHFFFAOYSA-N
XLogP0.63
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-3-(sulfanylmethyl)piperidin-1-yl]acetamide
CID 12698996
2-(3-butyl-2-oxoazepan-1-yl)acetic acid
CID 173395720
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
CID 22945879
tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate
CID 158907493
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587
2-[1-(2-methoxyethyl)-2-oxoazepan-3-yl]acetic acid
CID 91920316
2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
CID 142092504
2-(2-oxo-3-phenylpiperidin-1-yl)acetic acid
CID 67358702
2-[(3S)-3-(4-methylpiperidin-1-yl)-2-oxopiperidin-1-yl]acetic acid
CID 124848989
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid (CID 13457782) is 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid is O=C(O)CN1CCCCC(CS)C1=O.
What is the InChIKey of 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid?
The InChIKey is PLXBKETWEKRIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c11-8(12)5-10-4-2-1-3-7(6-14)9(10)13/h7,14H,1-6H2,(H,11,12).
What are the key properties of 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid?
2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid has a molecular weight of 217.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid is sourced from PubChem (CID 13457782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).