methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate

C11H11ClO2S — CID 169455681

IUPACmethyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CCS)cc1Cl
InChIInChI=1S/C11H11ClO2S/c1-14-11(13)9-5-4-8(3-2-6-15)7-10(9)12/h2-5,7,15H,6H2,1H3
InChIKeyOPRSLYVPERBLNH-UHFFFAOYSA-N
MW242.73 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate

methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate (PubChem CID 169455681) has the molecular formula C11H11ClO2S and a molecular weight of 242.73 g/mol. Its IUPAC name is methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
PubChem CID169455681
Molecular FormulaC11H11ClO2S
Molecular Weight242.73 g/mol
Exact Mass242.02
IUPAC Namemethyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CCS)cc1Cl
InChIInChI=1S/C11H11ClO2S/c1-14-11(13)9-5-4-8(3-2-6-15)7-10(9)12/h2-5,7,15H,6H2,1H3
InChIKeyOPRSLYVPERBLNH-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455740
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
CID 169477809
methyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530914
methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
CID 169477870
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
1-[2-hydroxy-4-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455427
1-[4-(3-bromoprop-1-enyl)-2-chlorophenyl]ethanone
CID 169475753
4-(4-acetyl-3-chlorophenyl)but-3-enal
CID 170482150
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
CID 169466105
ethyl 2-amino-5-(3-sulfanylprop-1-enyl)benzoate
CID 169456048
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate?
The IUPAC name of methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate (CID 169455681) is methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate is COC(=O)c1ccc(C=CCS)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate?
The InChIKey is OPRSLYVPERBLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2S/c1-14-11(13)9-5-4-8(3-2-6-15)7-10(9)12/h2-5,7,15H,6H2,1H3.
What are the key properties of methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate?
methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate has a molecular weight of 242.73 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate is sourced from PubChem (CID 169455681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).