methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate

C10H11ClO2S — CID 3311340

IUPACmethyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-13-10(12)7-14-6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3
InChIKeySOZGVMJZDNRJJE-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate

methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate (PubChem CID 3311340) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
PubChem CID3311340
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Namemethyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-13-10(12)7-14-6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3
InChIKeySOZGVMJZDNRJJE-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate (CID 3311340) is methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate is COC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is SOZGVMJZDNRJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-13-10(12)7-14-6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate?
methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 230.72 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 3311340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).