ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate

C17H17ClO3S — CID 174818968

IUPACethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
SMILESCCOC(=O)c1cccc(CSc2cccc(Cl)c2)c1OC
InChIInChI=1S/C17H17ClO3S/c1-3-21-17(19)15-9-4-6-12(16(15)20-2)11-22-14-8-5-7-13(18)10-14/h4-10H,3,11H2,1-2H3
InChIKeyJMNVDKMHPUECFB-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.82
Rot. Bonds6

About ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate

ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate (PubChem CID 174818968) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
PubChem CID174818968
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Nameethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
SMILESCCOC(=O)c1cccc(CSc2cccc(Cl)c2)c1OC
InChIInChI=1S/C17H17ClO3S/c1-3-21-17(19)15-9-4-6-12(16(15)20-2)11-22-14-8-5-7-13(18)10-14/h4-10H,3,11H2,1-2H3
InChIKeyJMNVDKMHPUECFB-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107689
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 2-methoxy-3-[2-(methylamino)ethyl]benzoate
CID 90953243
ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate
CID 127027059
methyl 3-(2-ethoxy-2-oxoethyl)-2-methoxybenzoate
CID 164678824
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
CID 129084123
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate (CID 174818968) is ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate is CCOC(=O)c1cccc(CSc2cccc(Cl)c2)c1OC.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The InChIKey is JMNVDKMHPUECFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-3-21-17(19)15-9-4-6-12(16(15)20-2)11-22-14-8-5-7-13(18)10-14/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate has a molecular weight of 336.84 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate is sourced from PubChem (CID 174818968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).