methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate

C10H12BrNO2S — CID 60791696

IUPACmethyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(N)cc1Br
InChIInChI=1S/C10H12BrNO2S/c1-14-10(13)6-15-5-7-2-3-8(12)4-9(7)11/h2-4H,5-6,12H2,1H3
InChIKeyYMPHOBFIYWUHOW-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate

methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate (PubChem CID 60791696) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
PubChem CID60791696
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Namemethyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(N)cc1Br
InChIInChI=1S/C10H12BrNO2S/c1-14-10(13)6-15-5-7-2-3-8(12)4-9(7)11/h2-4H,5-6,12H2,1H3
InChIKeyYMPHOBFIYWUHOW-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.44
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 2-[(2-amino-4-bromophenyl)methylsulfanyl]acetate
CID 114381769
methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate
CID 54918510
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
CID 114112310
methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
CID 43617731
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
CID 79999281
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
CID 43618039
methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 62268827
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate (CID 60791696) is methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate is COC(=O)CSCc1ccc(N)cc1Br.
What is the InChIKey of methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate?
The InChIKey is YMPHOBFIYWUHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-14-10(13)6-15-5-7-2-3-8(12)4-9(7)11/h2-4H,5-6,12H2,1H3.
What are the key properties of methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate?
methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate has a molecular weight of 290.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 60791696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).