methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate

C15H14ClNO2S — CID 79133291

IUPACmethyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2cc(N)ccc2Cl)c1
InChIInChI=1S/C15H14ClNO2S/c1-19-15(18)11-4-2-3-10(7-11)9-20-14-8-12(17)5-6-13(14)16/h2-8H,9,17H2,1H3
InChIKeyITRZQAGSYMWZMS-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate

methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 79133291) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID79133291
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Namemethyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2cc(N)ccc2Cl)c1
InChIInChI=1S/C15H14ClNO2S/c1-19-15(18)11-4-2-3-10(7-11)9-20-14-8-12(17)5-6-13(14)16/h2-8H,9,17H2,1H3
InChIKeyITRZQAGSYMWZMS-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'}

Analyze methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224765
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790832
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400
methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate
CID 47095493

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate (CID 79133291) is methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2cc(N)ccc2Cl)c1.
What is the InChIKey of methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is ITRZQAGSYMWZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-19-15(18)11-4-2-3-10(7-11)9-20-14-8-12(17)5-6-13(14)16/h2-8H,9,17H2,1H3.
What are the key properties of methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate?
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]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 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 79133291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).