ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate

C25H42O3S — CID 158318840

IUPACethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1=C(Sc2ccccc2)CC(C)=C(C)C1.CC.CC.CC.CO
InChIInChI=1S/C18H20O2S.3C2H6.CH4O/c1-12-10-16(14(3)18(19)20-4)17(11-13(12)2)21-15-8-6-5-7-9-15;4*1-2/h5-9H,3,10-11H2,1-2,4H3;3*1-2H3;2H,1H3
InChIKeyGOPCAYLMXZAKMJ-UHFFFAOYSA-N
MW422.68 g/mol
LogP7.58
Rot. Bonds4

About ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate

ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate (PubChem CID 158318840) has the molecular formula C25H42O3S and a molecular weight of 422.68 g/mol. Its IUPAC name is ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate
PubChem CID158318840
Molecular FormulaC25H42O3S
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Nameethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1=C(Sc2ccccc2)CC(C)=C(C)C1.CC.CC.CC.CO
InChIInChI=1S/C18H20O2S.3C2H6.CH4O/c1-12-10-16(14(3)18(19)20-4)17(11-13(12)2)21-15-8-6-5-7-9-15;4*1-2/h5-9H,3,10-11H2,1-2,4H3;3*1-2H3;2H,1H3
InChIKeyGOPCAYLMXZAKMJ-UHFFFAOYSA-N
XLogP7.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate
CID 91483044
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate
CID 91009589
ethoxyethane;methyl 2-phenylprop-2-enoate
CID 174753576
methoxymethane;phenylsulfanylbenzene
CID 175087336
methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate
CID 20699988
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate?
The IUPAC name of ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate (CID 158318840) is ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate is C=C(C(=O)OC)C1=C(Sc2ccccc2)CC(C)=C(C)C1.CC.CC.CC.CO.
What is the InChIKey of ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate?
The InChIKey is GOPCAYLMXZAKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S.3C2H6.CH4O/c1-12-10-16(14(3)18(19)20-4)17(11-13(12)2)21-15-8-6-5-7-9-15;4*1-2/h5-9H,3,10-11H2,1-2,4H3;3*1-2H3;2H,1H3.
What are the key properties of ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate?
ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate has a molecular weight of 422.68 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 158318840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).