ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate

C28H48O3S — CID 91483044

IUPACethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1=C(C(C)(C)Sc2ccccc2)CC(C)=C(C)C1.CC.CC.CC.CO
InChIInChI=1S/C21H26O2S.3C2H6.CH4O/c1-14-12-18(16(3)20(22)23-6)19(13-15(14)2)21(4,5)24-17-10-8-7-9-11-17;4*1-2/h7-11H,3,12-13H2,1-2,4-6H3;3*1-2H3;2H,1H3
InChIKeyQZYFMFSFRZRNEI-UHFFFAOYSA-N
MW464.76 g/mol
LogP8.40
Rot. Bonds5

About ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate

ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate (PubChem CID 91483044) has the molecular formula C28H48O3S and a molecular weight of 464.76 g/mol. Its IUPAC name is ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate
PubChem CID91483044
Molecular FormulaC28H48O3S
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Nameethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1=C(C(C)(C)Sc2ccccc2)CC(C)=C(C)C1.CC.CC.CC.CO
InChIInChI=1S/C21H26O2S.3C2H6.CH4O/c1-14-12-18(16(3)20(22)23-6)19(13-15(14)2)21(4,5)24-17-10-8-7-9-11-17;4*1-2/h7-11H,3,12-13H2,1-2,4-6H3;3*1-2H3;2H,1H3
InChIKeyQZYFMFSFRZRNEI-UHFFFAOYSA-N
XLogP8.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 58.40
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;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate
CID 158318840
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
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
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
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate
CID 142761850
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
1-[2,2-dimethylpropanoyl(phenyl)arsanyl]-2,2-dimethylpropan-1-one
CID 12633123
2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The IUPAC name of ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate (CID 91483044) is ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate.
What is the SMILES notation for ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The canonical SMILES for ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate is C=C(C(=O)OC)C1=C(C(C)(C)Sc2ccccc2)CC(C)=C(C)C1.CC.CC.CC.CO.
What is the InChIKey of ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The InChIKey is QZYFMFSFRZRNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S.3C2H6.CH4O/c1-14-12-18(16(3)20(22)23-6)19(13-15(14)2)21(4,5)24-17-10-8-7-9-11-17;4*1-2/h7-11H,3,12-13H2,1-2,4-6H3;3*1-2H3;2H,1H3.
What are the key properties of ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate?
ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate has a molecular weight of 464.76 g/mol, XLogP of 8.40, 5 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-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 91483044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).