cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate

C16H20O3S — CID 102221027

IUPACcyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate
SMILESCS(=O)c1ccccc1/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C16H20O3S/c1-20(18)15-10-6-5-7-13(15)11-12-16(17)19-14-8-3-2-4-9-14/h5-7,10-12,14H,2-4,8-9H2,1H3/b12-11+
InChIKeyLECVYZOIXQPGEC-VAWYXSNFSA-N
MW292.40 g/mol
LogP3.31
Rot. Bonds4

About cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate

cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate (PubChem CID 102221027) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate
PubChem CID102221027
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Namecyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate
SMILESCS(=O)c1ccccc1/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C16H20O3S/c1-20(18)15-10-6-5-7-13(15)11-12-16(17)19-14-8-3-2-4-9-14/h5-7,10-12,14H,2-4,8-9H2,1H3/b12-11+
InChIKeyLECVYZOIXQPGEC-VAWYXSNFSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 151225203
4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19811908
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 75413597
cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 52540229
cyclohexyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 24554790
cyclohexyl (Z)-3-(2-methylanilino)prop-2-enoate
CID 71733812
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
CID 154628422

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate?
The IUPAC name of cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate (CID 102221027) is cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate.
What is the SMILES notation for cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate?
The canonical SMILES for cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate is CS(=O)c1ccccc1/C=C/C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate?
The InChIKey is LECVYZOIXQPGEC-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H20O3S/c1-20(18)15-10-6-5-7-13(15)11-12-16(17)19-14-8-3-2-4-9-14/h5-7,10-12,14H,2-4,8-9H2,1H3/b12-11+.
What are the key properties of cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate?
cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate has a molecular weight of 292.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate is sourced from PubChem (CID 102221027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).