2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid

C10H9Cl2NO3S — CID 87892233

IUPAC2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid
SMILESCN(C(=O)SCC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H9Cl2NO3S/c1-13(10(16)17-5-9(14)15)8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,15)
InChIKeyNCFHWZADMJAKDQ-UHFFFAOYSA-N
MW294.16 g/mol
LogP3.37
Rot. Bonds3

About 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid

2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid (PubChem CID 87892233) has the molecular formula C10H9Cl2NO3S and a molecular weight of 294.16 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid
PubChem CID87892233
Molecular FormulaC10H9Cl2NO3S
Molecular Weight294.16 g/mol
Exact Mass292.97
IUPAC Name2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid
SMILESCN(C(=O)SCC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H9Cl2NO3S/c1-13(10(16)17-5-9(14)15)8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,15)
InChIKeyNCFHWZADMJAKDQ-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319825
2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
CID 82317020
3-(N-butyl-2,5-dichloroanilino)propanoic acid
CID 82317973
N-(2,5-dichlorophenyl)-N,N'-dimethyl-1,2,4-triazole-4-carboximidamide
CID 70627722
2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid
CID 28813947
2,5-dichloro-N-methyl-N-prop-2-enylaniline
CID 130605525
(2Z)-2-[(2,5-dichlorophenyl)-ethylhydrazinylidene]acetic acid
CID 176888578
2-[[(2,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 166229992
2-amino-N-(2,5-dichlorophenyl)-N-ethylacetamide
CID 28794924
2-chloro-N-(5-chloro-2-methylphenyl)-N-methylacetamide
CID 82082325
N-(2-amino-5-chlorophenyl)-N-methyl-2-phenylsulfanylacetamide
CID 107465805

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid (CID 87892233) is 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid is CN(C(=O)SCC(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid?
The InChIKey is NCFHWZADMJAKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3S/c1-13(10(16)17-5-9(14)15)8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid?
2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid has a molecular weight of 294.16 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid is sourced from PubChem (CID 87892233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).