ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate

C24H39NO3S — CID 172960304

IUPACethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
SMILESCC.CC.CC.CO/N=C(\C(=O)OC)C1=C(Sc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C18H21NO3S.3C2H6/c1-12-10-15(17(19-22-4)18(20)21-3)16(11-13(12)2)23-14-8-6-5-7-9-14;3*1-2/h5-9H,10-11H2,1-4H3;3*1-2H3/b19-17-;;;
InChIKeyFHTSWYCDORLAKW-SHFIFAJNSA-N
MW421.65 g/mol
LogP7.42
Rot. Bonds5

About ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate

ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate (PubChem CID 172960304) has the molecular formula C24H39NO3S and a molecular weight of 421.65 g/mol. Its IUPAC name is ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate.

Molecular Properties

Compound Nameethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
PubChem CID172960304
Molecular FormulaC24H39NO3S
Molecular Weight421.65 g/mol
Exact Mass421.27
IUPAC Nameethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
SMILESCC.CC.CC.CO/N=C(\C(=O)OC)C1=C(Sc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C18H21NO3S.3C2H6/c1-12-10-15(17(19-22-4)18(20)21-3)16(11-13(12)2)23-14-8-6-5-7-9-14;3*1-2/h5-9H,10-11H2,1-4H3;3*1-2H3/b19-17-;;;
InChIKeyFHTSWYCDORLAKW-SHFIFAJNSA-N
XLogP7.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate
CID 158318840
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971936
(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 91426417
(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172964983
(2Z)-2-(4,5-dimethyl-2-phenoxycyclohexa-1,4-dien-1-yl)-2-methoxyimino-N-methylacetamide
CID 20703089
ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate
CID 91483044
methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59907440
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172960197
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate?
The IUPAC name of ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate (CID 172960304) is ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate.
What is the SMILES notation for ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate?
The canonical SMILES for ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate is CC.CC.CC.CO/N=C(\C(=O)OC)C1=C(Sc2ccccc2)CC(C)=C(C)C1.
What is the InChIKey of ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate?
The InChIKey is FHTSWYCDORLAKW-SHFIFAJNSA-N. The full InChI is InChI=1S/C18H21NO3S.3C2H6/c1-12-10-15(17(19-22-4)18(20)21-3)16(11-13(12)2)23-14-8-6-5-7-9-14;3*1-2/h5-9H,10-11H2,1-4H3;3*1-2H3/b19-17-;;;.
What are the key properties of ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate?
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate has a molecular weight of 421.65 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate is sourced from PubChem (CID 172960304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).