2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate

C19H19ClO2S — CID 139711582

IUPAC2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClO2S/c1-14(2)19(21)22-11-12-23-13-15-3-5-16(6-4-15)17-7-9-18(20)10-8-17/h3-10H,1,11-13H2,2H3
InChIKeyXZPYBIGYZVBDKY-UHFFFAOYSA-N
MW346.88 g/mol
LogP5.36
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate

2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate (PubChem CID 139711582) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate
PubChem CID139711582
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClO2S/c1-14(2)19(21)22-11-12-23-13-15-3-5-16(6-4-15)17-7-9-18(20)10-8-17/h3-10H,1,11-13H2,2H3
InChIKeyXZPYBIGYZVBDKY-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.88
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate (CID 139711582) is 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate?
The InChIKey is XZPYBIGYZVBDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2S/c1-14(2)19(21)22-11-12-23-13-15-3-5-16(6-4-15)17-7-9-18(20)10-8-17/h3-10H,1,11-13H2,2H3.
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate?
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 346.88 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139711582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).