tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate

C20H21ClO2S — CID 166109058

IUPACtert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/c1cccc(Cl)c1)CSc1ccccc1
InChIInChI=1S/C20H21ClO2S/c1-20(2,3)23-19(22)16(12-15-8-7-9-17(21)13-15)14-24-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3/b16-12+
InChIKeyQGYSVABPTZDVCA-FOWTUZBSSA-N
MW360.91 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate

tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate (PubChem CID 166109058) has the molecular formula C20H21ClO2S and a molecular weight of 360.91 g/mol. Its IUPAC name is tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate
PubChem CID166109058
Molecular FormulaC20H21ClO2S
Molecular Weight360.91 g/mol
Exact Mass360.10
IUPAC Nametert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/c1cccc(Cl)c1)CSc1ccccc1
InChIInChI=1S/C20H21ClO2S/c1-20(2,3)23-19(22)16(12-15-8-7-9-17(21)13-15)14-24-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3/b16-12+
InChIKeyQGYSVABPTZDVCA-FOWTUZBSSA-N
XLogP5.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate (CID 166109058) is tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate is CC(C)(C)OC(=O)/C(=C/c1cccc(Cl)c1)CSc1ccccc1.
What is the InChIKey of tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate?
The InChIKey is QGYSVABPTZDVCA-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H21ClO2S/c1-20(2,3)23-19(22)16(12-15-8-7-9-17(21)13-15)14-24-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3/b16-12+.
What are the key properties of tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate?
tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate has a molecular weight of 360.91 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 166109058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).