methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate

C12H16ClNO2S — CID 79630126

IUPACmethyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(Cl)cc1N
InChIInChI=1S/C12H16ClNO2S/c1-12(2,11(15)16-3)7-17-10-5-4-8(13)6-9(10)14/h4-6H,7,14H2,1-3H3
InChIKeyKUCOCVQAXDHTLF-UHFFFAOYSA-N
MW273.79 g/mol
LogP3.21
Rot. Bonds4

About methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate

methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate (PubChem CID 79630126) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
PubChem CID79630126
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Namemethyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(Cl)cc1N
InChIInChI=1S/C12H16ClNO2S/c1-12(2,11(15)16-3)7-17-10-5-4-8(13)6-9(10)14/h4-6H,7,14H2,1-3H3
InChIKeyKUCOCVQAXDHTLF-UHFFFAOYSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629629
methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79628860
3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629062
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629545
methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate
CID 79629346
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 22681630
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
5-chloro-2-(2,2-dimethoxyethylsulfanyl)aniline
CID 81093778
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
1-(2-amino-4-chlorophenyl)sulfanyl-3-methoxypropan-2-ol
CID 63930928

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate (CID 79630126) is methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSc1ccc(Cl)cc1N.
What is the InChIKey of methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate?
The InChIKey is KUCOCVQAXDHTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-12(2,11(15)16-3)7-17-10-5-4-8(13)6-9(10)14/h4-6H,7,14H2,1-3H3.
What are the key properties of methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate?
methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate has a molecular weight of 273.79 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79630126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).