4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid

C13H15NO3S — CID 16791377

IUPAC4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H15NO3S/c15-12(14-7-1-2-8-14)9-18-11-5-3-10(4-6-11)13(16)17/h3-6H,1-2,7-9H2,(H,16,17)
InChIKeyCVJWQQLNIGSIQN-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.10
Rot. Bonds4

About 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid

4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid (PubChem CID 16791377) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
PubChem CID16791377
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H15NO3S/c15-12(14-7-1-2-8-14)9-18-11-5-3-10(4-6-11)13(16)17/h3-6H,1-2,7-9H2,(H,16,17)
InChIKeyCVJWQQLNIGSIQN-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
CID 82164633
2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 113371968
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 78848630
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 164556788
2-[4-(cyclopropanecarbonyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
CID 82165076
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]sulfanylbenzoic acid
CID 43352407

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid?
The IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid (CID 16791377) is 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid is O=C(O)c1ccc(SCC(=O)N2CCCC2)cc1.
What is the InChIKey of 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid?
The InChIKey is CVJWQQLNIGSIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-12(14-7-1-2-8-14)9-18-11-5-3-10(4-6-11)13(16)17/h3-6H,1-2,7-9H2,(H,16,17).
What are the key properties of 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid?
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid is sourced from PubChem (CID 16791377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).