methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate

C15H14ClNO2S — CID 114790832

IUPACmethyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO2S/c1-19-15(18)13-8-12(17)6-7-14(13)20-9-10-2-4-11(16)5-3-10/h2-8H,9,17H2,1H3
InChIKeyLUVXNJYZWWYSAT-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.00
Rot. Bonds4

About methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate

methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate (PubChem CID 114790832) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate
PubChem CID114790832
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Namemethyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO2S/c1-19-15(18)13-8-12(17)6-7-14(13)20-9-10-2-4-11(16)5-3-10/h2-8H,9,17H2,1H3
InChIKeyLUVXNJYZWWYSAT-UHFFFAOYSA-N
XLogP4.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.00
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-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
CID 114790207
methyl 5-amino-2-(3-hydroxypropylsulfanyl)benzoate
CID 66129162
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
CID 61307218
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
CID 114790191
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate?
The IUPAC name of methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate (CID 114790832) is methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate?
The canonical SMILES for methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate is COC(=O)c1cc(N)ccc1SCc1ccc(Cl)cc1.
What is the InChIKey of methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate?
The InChIKey is LUVXNJYZWWYSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-19-15(18)13-8-12(17)6-7-14(13)20-9-10-2-4-11(16)5-3-10/h2-8H,9,17H2,1H3.
What are the key properties of methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate?
methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate has a molecular weight of 307.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 114790832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).