methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate

C11H13ClO2S — CID 4638396

IUPACmethyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2S/c1-14-11(13)6-7-15-8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3
InChIKeyPQEOEDRNMAZCCC-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.14
Rot. Bonds5

About methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate

methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate (PubChem CID 4638396) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate
PubChem CID4638396
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Namemethyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2S/c1-14-11(13)6-7-15-8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3
InChIKeyPQEOEDRNMAZCCC-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(((4-Chlorophenyl)methyl)thio)ethanol
CID 198536
Methyl 3-(benzylthio)propionate
CID 220052
[(4-Chlorobenzyl)thio]acetic acid
CID 248360
2-{[(3-Chlorophenyl)methyl]sulfanyl}acetic acid
CID 2115231
Methyl (benzylthio)acetate
CID 562502
methyl (Z)-3-(4-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71454711
Methyl 3-(benzylthio)-2-methylpropionate
CID 220029
2-{[(2,4-Dichlorophenyl)methyl]sulfanyl}acetic acid
CID 302763
2-(((4-Chlorophenyl)(phenyl)methyl)sulfanyl)acetic acid
CID 3607383
Methyl 2-(4-chlorobenzylthio)acetate
CID 3311340
[(2-Chloro-6-fluorobenzyl)sulfanyl]acetic acid
CID 2219537
[(4-Chlorobenzyl)sulfonyl]acetic acid
CID 302767

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate (CID 4638396) is methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate is COC(=O)CCSCc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate?
The InChIKey is PQEOEDRNMAZCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-14-11(13)6-7-15-8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate?
methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate has a molecular weight of 244.74 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 4638396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).