2-methylsulfanylethyl 5-amino-2-chlorobenzoate

C10H12ClNO2S — CID 115898057

IUPAC2-methylsulfanylethyl 5-amino-2-chlorobenzoate
SMILESCSCCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C10H12ClNO2S/c1-15-5-4-14-10(13)8-6-7(12)2-3-9(8)11/h2-3,6H,4-5,12H2,1H3
InChIKeyBZDSKBAHINZIBU-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.44
Rot. Bonds4

About 2-methylsulfanylethyl 5-amino-2-chlorobenzoate

2-methylsulfanylethyl 5-amino-2-chlorobenzoate (PubChem CID 115898057) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-methylsulfanylethyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-methylsulfanylethyl 5-amino-2-chlorobenzoate
PubChem CID115898057
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name2-methylsulfanylethyl 5-amino-2-chlorobenzoate
SMILESCSCCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C10H12ClNO2S/c1-15-5-4-14-10(13)8-6-7(12)2-3-9(8)11/h2-3,6H,4-5,12H2,1H3
InChIKeyBZDSKBAHINZIBU-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 ≤ 500245.73
LogP ≤ 52.44
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-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124
methyl 5-amino-2-chlorobenzoate
CID 5200412
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
CID 61490469
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
CID 103013522
(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
CID 62548299
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate
CID 78832371
propyl 2,5-dichlorobenzoate
CID 43389536
5-amino-2-chlorobenzoyl chloride
CID 86092283

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 5-amino-2-chlorobenzoate?
The IUPAC name of 2-methylsulfanylethyl 5-amino-2-chlorobenzoate (CID 115898057) is 2-methylsulfanylethyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for 2-methylsulfanylethyl 5-amino-2-chlorobenzoate?
The canonical SMILES for 2-methylsulfanylethyl 5-amino-2-chlorobenzoate is CSCCOC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 2-methylsulfanylethyl 5-amino-2-chlorobenzoate?
The InChIKey is BZDSKBAHINZIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-15-5-4-14-10(13)8-6-7(12)2-3-9(8)11/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 2-methylsulfanylethyl 5-amino-2-chlorobenzoate?
2-methylsulfanylethyl 5-amino-2-chlorobenzoate has a molecular weight of 245.73 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 2-methylsulfanylethyl 5-amino-2-chlorobenzoate is sourced from PubChem (CID 115898057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).