2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid

C10H11NO3S — CID 82177510

IUPAC2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
SMILESNC(=O)CSCc1ccccc1C(=O)O
InChIInChI=1S/C10H11NO3S/c11-9(12)6-15-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14)
InChIKeyJTEHUQUTGVQYKH-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.10
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid

2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid (PubChem CID 82177510) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
PubChem CID82177510
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
SMILESNC(=O)CSCc1ccccc1C(=O)O
InChIInChI=1S/C10H11NO3S/c11-9(12)6-15-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14)
InChIKeyJTEHUQUTGVQYKH-UHFFFAOYSA-N
XLogP1.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-carbamoylphenyl)methylsulfanyl]acetic acid
CID 24694851
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-[(2-iodophenyl)methylsulfanyl]acetamide
CID 23089127
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid
CID 82178538
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid (CID 82177510) is 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid is NC(=O)CSCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid?
The InChIKey is JTEHUQUTGVQYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-9(12)6-15-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14).
What are the key properties of 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid?
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid has a molecular weight of 225.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 82177510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).