cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate

C17H22O2S — CID 72737396

IUPACcyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate
SMILESCC(C)(C)c1ccc(S/C=C\C(=O)OCC2CC2)cc1
InChIInChI=1S/C17H22O2S/c1-17(2,3)14-6-8-15(9-7-14)20-11-10-16(18)19-12-13-4-5-13/h6-11,13H,4-5,12H2,1-3H3/b11-10-
InChIKeyFQCOXGKISPKWIR-KHPPLWFESA-N
MW290.43 g/mol
LogP4.54
Rot. Bonds5

About cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate

cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate (PubChem CID 72737396) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Namecyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate
PubChem CID72737396
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Namecyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate
SMILESCC(C)(C)c1ccc(S/C=C\C(=O)OCC2CC2)cc1
InChIInChI=1S/C17H22O2S/c1-17(2,3)14-6-8-15(9-7-14)20-11-10-16(18)19-12-13-4-5-13/h6-11,13H,4-5,12H2,1-3H3/b11-10-
InChIKeyFQCOXGKISPKWIR-KHPPLWFESA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-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

Related Compounds

6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
ethyl (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate
CID 13833720
ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate
CID 46702583
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
Ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
CID 43093183
ethyl (Z)-3-(2-isopropylphenyl)sulfanylprop-2-enoate
CID 46906506
(Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoic acid
CID 76324570
tert-butyl (E,4R)-4-(4-tert-butylphenyl)sulfanyl-5-cyclopentylpent-2-enoate
CID 60158850
tert-butyl (E,4S)-4-(4-tert-butylphenyl)sulfanylpent-2-enoate
CID 60158843
ethyl (E)-3-(4-methylphenyl)sulfinylprop-2-enoate
CID 13899764
ethyl (E)-4-(4-methylsulfanylphenyl)but-2-enoate
CID 166446831

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate?
The IUPAC name of cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate (CID 72737396) is cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate.
What is the SMILES notation for cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate?
The canonical SMILES for cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate is CC(C)(C)c1ccc(S/C=C\C(=O)OCC2CC2)cc1.
What is the InChIKey of cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate?
The InChIKey is FQCOXGKISPKWIR-KHPPLWFESA-N. The full InChI is InChI=1S/C17H22O2S/c1-17(2,3)14-6-8-15(9-7-14)20-11-10-16(18)19-12-13-4-5-13/h6-11,13H,4-5,12H2,1-3H3/b11-10-.
What are the key properties of cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate?
cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate has a molecular weight of 290.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate is sourced from PubChem (CID 72737396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).