methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate

C18H19ClO2S — CID 15612088

IUPACmethyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClO2S/c1-21-18(20)13-15-6-4-14(5-7-15)3-2-12-22-17-10-8-16(19)9-11-17/h4-11H,2-3,12-13H2,1H3
InChIKeyKJNIBGDZERVCAJ-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.78
Rot. Bonds7

About methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate

methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate (PubChem CID 15612088) has the molecular formula C18H19ClO2S and a molecular weight of 334.87 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate
PubChem CID15612088
Molecular FormulaC18H19ClO2S
Molecular Weight334.87 g/mol
Exact Mass334.08
IUPAC Namemethyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClO2S/c1-21-18(20)13-15-6-4-14(5-7-15)3-2-12-22-17-10-8-16(19)9-11-17/h4-11H,2-3,12-13H2,1H3
InChIKeyKJNIBGDZERVCAJ-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.78
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 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate (CID 15612088) is methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate is COC(=O)Cc1ccc(CCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate?
The InChIKey is KJNIBGDZERVCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S/c1-21-18(20)13-15-6-4-14(5-7-15)3-2-12-22-17-10-8-16(19)9-11-17/h4-11H,2-3,12-13H2,1H3.
What are the key properties of methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate?
methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate has a molecular weight of 334.87 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate is sourced from PubChem (CID 15612088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).