methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate

C15H14ClNO2S — CID 28942620

IUPACmethyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)cc2N)cc1
InChIInChI=1S/C15H14ClNO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-14-7-6-12(16)8-13(14)17/h2-8H,9,17H2,1H3
InChIKeyVKZZGKANOKQQJL-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.00
Rot. Bonds4

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

methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 28942620) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID28942620
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Namemethyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)cc2N)cc1
InChIInChI=1S/C15H14ClNO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-14-7-6-12(16)8-13(14)17/h2-8H,9,17H2,1H3
InChIKeyVKZZGKANOKQQJL-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-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790832
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
3-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 63582189
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzamide
CID 79528043
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
4-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]benzamide
CID 91233787
methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
CID 71738701

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate (CID 28942620) is methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(Cl)cc2N)cc1.
What is the InChIKey of methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is VKZZGKANOKQQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-14-7-6-12(16)8-13(14)17/h2-8H,9,17H2,1H3.
What are the key properties of methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate?
methyl 4-[(2-amino-4-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 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 28942620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).