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

C12H16BrNO2S — CID 79533584

IUPACbutyl 2-(2-amino-5-bromophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(Br)ccc1N
InChIInChI=1S/C12H16BrNO2S/c1-2-3-6-16-12(15)8-17-11-7-9(13)4-5-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyVNTPPOHBXQRRHD-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.47
Rot. Bonds6

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

butyl 2-(2-amino-5-bromophenyl)sulfanylacetate (PubChem CID 79533584) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is butyl 2-(2-amino-5-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(2-amino-5-bromophenyl)sulfanylacetate
PubChem CID79533584
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Namebutyl 2-(2-amino-5-bromophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(Br)ccc1N
InChIInChI=1S/C12H16BrNO2S/c1-2-3-6-16-12(15)8-17-11-7-9(13)4-5-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyVNTPPOHBXQRRHD-UHFFFAOYSA-N
XLogP3.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.47
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

butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
CID 79133347
butyl 2-(2-amino-4-bromophenoxy)acetate
CID 65429791
methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate
CID 113373530
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 79533863
ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate
CID 63357249
4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79532965
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447
1-(2-amino-5-bromophenyl)sulfanylbutan-2-ol
CID 79533607
2-(2-amino-5-bromophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 79519416
4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
CID 79532834
(2-amino-5-bromophenyl)-(4-propoxyphenyl)methanone
CID 82704223

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-amino-5-bromophenyl)sulfanylacetate?
The IUPAC name of butyl 2-(2-amino-5-bromophenyl)sulfanylacetate (CID 79533584) is butyl 2-(2-amino-5-bromophenyl)sulfanylacetate.
What is the SMILES notation for butyl 2-(2-amino-5-bromophenyl)sulfanylacetate?
The canonical SMILES for butyl 2-(2-amino-5-bromophenyl)sulfanylacetate is CCCCOC(=O)CSc1cc(Br)ccc1N.
What is the InChIKey of butyl 2-(2-amino-5-bromophenyl)sulfanylacetate?
The InChIKey is VNTPPOHBXQRRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-2-3-6-16-12(15)8-17-11-7-9(13)4-5-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3.
What are the key properties of butyl 2-(2-amino-5-bromophenyl)sulfanylacetate?
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate has a molecular weight of 318.24 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-amino-5-bromophenyl)sulfanylacetate is sourced from PubChem (CID 79533584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).