prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate

C18H20O3S — CID 25191173

IUPACprop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1(C)CCC(Sc2ccccc2)=C(C)C1=O
InChIInChI=1S/C18H20O3S/c1-4-12-21-17(20)18(3)11-10-15(13(2)16(18)19)22-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3
InChIKeySMJWTIKMSYLALZ-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.15
Rot. Bonds5

About prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate

prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate (PubChem CID 25191173) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
PubChem CID25191173
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Nameprop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1(C)CCC(Sc2ccccc2)=C(C)C1=O
InChIInChI=1S/C18H20O3S/c1-4-12-21-17(20)18(3)11-10-15(13(2)16(18)19)22-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3
InChIKeySMJWTIKMSYLALZ-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione
CID 3008248
6-(Butoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008249
6-(Ethoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008284
(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 25191300
tert-butyl (2S)-2-methyl-3-oxo-2-phenylsulfanylpentanoate
CID 101765806
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088
(5-Formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate
CID 134865423
Methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
CID 134936970
Prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 154719814
Ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164684433
Ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164684439
Ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate
CID 164686107

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The IUPAC name of prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate (CID 25191173) is prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate is C=CCOC(=O)C1(C)CCC(Sc2ccccc2)=C(C)C1=O.
What is the InChIKey of prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The InChIKey is SMJWTIKMSYLALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-4-12-21-17(20)18(3)11-10-15(13(2)16(18)19)22-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3.
What are the key properties of prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 25191173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).