4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid

C10H10ClNO2S — CID 76940801

IUPAC4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid
SMILESNc1cccc(Cl)c1SCC=CC(=O)O
InChIInChI=1S/C10H10ClNO2S/c11-7-3-1-4-8(12)10(7)15-6-2-5-9(13)14/h1-5H,6,12H2,(H,13,14)
InChIKeyMMESBAOHMRARTN-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.66
Rot. Bonds4

About 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid

4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid (PubChem CID 76940801) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid
PubChem CID76940801
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC Name4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid
SMILESNc1cccc(Cl)c1SCC=CC(=O)O
InChIInChI=1S/C10H10ClNO2S/c11-7-3-1-4-8(12)10(7)15-6-2-5-9(13)14/h1-5H,6,12H2,(H,13,14)
InChIKeyMMESBAOHMRARTN-UHFFFAOYSA-N
XLogP2.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
4-(2-aminophenyl)sulfanylbut-2-enoic acid
CID 76940753
methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate
CID 77076376
4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61318430
2-(2-amino-6-chlorophenyl)sulfanyl-N-benzylacetamide
CID 43304833
4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
CID 63891216
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61318634
3-(2-amino-6-chlorophenyl)sulfanyl-2-phenylpropanehydrazide
CID 64558643
4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43304528
2-(2-amino-6-chlorophenyl)sulfanyl-N-cycloheptylacetamide
CID 43304756
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid?
The IUPAC name of 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid (CID 76940801) is 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid.
What is the SMILES notation for 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid?
The canonical SMILES for 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid is Nc1cccc(Cl)c1SCC=CC(=O)O.
What is the InChIKey of 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid?
The InChIKey is MMESBAOHMRARTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c11-7-3-1-4-8(12)10(7)15-6-2-5-9(13)14/h1-5H,6,12H2,(H,13,14).
What are the key properties of 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid?
4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid has a molecular weight of 243.72 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 76940801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).