butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate

C12H16ClNO2S — CID 79133347

IUPACbutyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(N)ccc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-2-3-6-16-12(15)8-17-11-7-9(14)4-5-10(11)13/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyJMRBUDKEIDVEFS-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.36
Rot. Bonds6

About butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate

butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate (PubChem CID 79133347) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
PubChem CID79133347
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Namebutyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(N)ccc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-2-3-6-16-12(15)8-17-11-7-9(14)4-5-10(11)13/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyJMRBUDKEIDVEFS-UHFFFAOYSA-N
XLogP3.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-chlorophenyl)sulfanyl-N,N-dibutylacetamide
CID 79127344
butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 22073128
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate
CID 79533584
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154
2-(5-amino-2-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 79133437
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
4-chloro-3-(2-chloroprop-2-enylsulfanyl)aniline
CID 79133542
2-(5-amino-2-chlorophenyl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 79134546
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
2-(4-amino-2-chlorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 43305347
4-chloro-3-(3-phenoxypropylsulfanyl)aniline
CID 79133546

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate?
The IUPAC name of butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate (CID 79133347) is butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate.
What is the SMILES notation for butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate?
The canonical SMILES for butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate is CCCCOC(=O)CSc1cc(N)ccc1Cl.
What is the InChIKey of butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate?
The InChIKey is JMRBUDKEIDVEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-2-3-6-16-12(15)8-17-11-7-9(14)4-5-10(11)13/h4-5,7H,2-3,6,8,14H2,1H3.
What are the key properties of butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate?
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate has a molecular weight of 273.78 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 79133347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).