4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid

C12H14ClNO2S — CID 79150021

IUPAC4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCCC(=CCSc1ccc(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO2S/c1-2-8(12(15)16)5-6-17-9-3-4-11(14)10(13)7-9/h3-5,7H,2,6,14H2,1H3,(H,15,16)
InChIKeyCRIKBGLBRMTYQR-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.44
Rot. Bonds5

About 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid

4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid (PubChem CID 79150021) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid
PubChem CID79150021
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCCC(=CCSc1ccc(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO2S/c1-2-8(12(15)16)5-6-17-9-3-4-11(14)10(13)7-9/h3-5,7H,2,6,14H2,1H3,(H,15,16)
InChIKeyCRIKBGLBRMTYQR-UHFFFAOYSA-N
XLogP3.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.44
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-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid
CID 77101584
4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79532965
4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 77102039
4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79148542
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
2-chloro-4-propylsulfanylaniline
CID 79150326
2-chloro-4-pentylsulfanylaniline
CID 79149939
2-(4-amino-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 79150403
4-(4-amino-3-chlorophenyl)sulfanylbutanehydrazide
CID 79149650
4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79141091
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 79149177

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid (CID 79150021) is 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid is CCC(=CCSc1ccc(N)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid?
The InChIKey is CRIKBGLBRMTYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-2-8(12(15)16)5-6-17-9-3-4-11(14)10(13)7-9/h3-5,7H,2,6,14H2,1H3,(H,15,16).
What are the key properties of 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid?
4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid has a molecular weight of 271.77 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid is sourced from PubChem (CID 79150021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).