methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate

C12H13ClO3S — CID 139783039

IUPACmethyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate
SMILESC=C(Cl)CSc1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C12H13ClO3S/c1-8(13)7-17-9-4-5-10(12(14)16-3)11(6-9)15-2/h4-6H,1,7H2,2-3H3
InChIKeyTUYVJXKITGFZRI-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.33
Rot. Bonds5

About methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate

methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate (PubChem CID 139783039) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate
PubChem CID139783039
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Namemethyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate
SMILESC=C(Cl)CSc1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C12H13ClO3S/c1-8(13)7-17-9-4-5-10(12(14)16-3)11(6-9)15-2/h4-6H,1,7H2,2-3H3
InChIKeyTUYVJXKITGFZRI-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate 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

ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880247
CID 171840730
CID 171840730
methyl 4-[(1R)-1-hydroxy-2-methoxyethyl]-2-methoxybenzoate
CID 135189064
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
N-(2,6-dichlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 38016758

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate?
The IUPAC name of methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate (CID 139783039) is methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate?
The canonical SMILES for methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate is C=C(Cl)CSc1ccc(C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate?
The InChIKey is TUYVJXKITGFZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-8(13)7-17-9-4-5-10(12(14)16-3)11(6-9)15-2/h4-6H,1,7H2,2-3H3.
What are the key properties of methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate?
methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate has a molecular weight of 272.75 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate is sourced from PubChem (CID 139783039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).