methyl 4-(4-chlorophenyl)sulfanylbutanoate

C11H13ClO2S — CID 43215185

IUPACmethyl 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2S/c1-14-11(13)3-2-8-15-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyBCLQHAYJDBPPRC-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.39
Rot. Bonds5

About methyl 4-(4-chlorophenyl)sulfanylbutanoate

methyl 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 43215185) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID43215185
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Namemethyl 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2S/c1-14-11(13)3-2-8-15-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyBCLQHAYJDBPPRC-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfanylbutanoate (CID 43215185) is methyl 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfanylbutanoate is COC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is BCLQHAYJDBPPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-14-11(13)3-2-8-15-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfanylbutanoate?
methyl 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 244.74 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 43215185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).