2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid

C13H17NO3S — CID 82178538

IUPAC2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid
SMILESCCCNC(=O)CSCc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-2-7-14-12(15)9-18-8-10-5-3-4-6-11(10)13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyBSKHMAKZEQMRMM-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.14
Rot. Bonds7

About 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid

2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid (PubChem CID 82178538) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid
PubChem CID82178538
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid
SMILESCCCNC(=O)CSCc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-2-7-14-12(15)9-18-8-10-5-3-4-6-11(10)13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyBSKHMAKZEQMRMM-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
2-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 846734
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238214
2-ethylbenzoic acid;tungsten
CID 23518478

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid (CID 82178538) is 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid is CCCNC(=O)CSCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid?
The InChIKey is BSKHMAKZEQMRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-7-14-12(15)9-18-8-10-5-3-4-6-11(10)13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid?
2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 82178538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).