3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene

C18H32S — CID 70994697

IUPAC3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene
SMILESC/C=C\C1SC(CC(C)CCCCCC)=C(C)C1C
InChIInChI=1S/C18H32S/c1-6-8-9-10-12-14(3)13-18-16(5)15(4)17(19-18)11-7-2/h7,11,14-15,17H,6,8-10,12-13H2,1-5H3/b11-7-
InChIKeyOUFDJXYSYMEHIZ-XFFZJAGNSA-N
MW280.52 g/mol
LogP6.58
Rot. Bonds8

About 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene

3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene (PubChem CID 70994697) has the molecular formula C18H32S and a molecular weight of 280.52 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene
PubChem CID70994697
Molecular FormulaC18H32S
Molecular Weight280.52 g/mol
Exact Mass280.22
IUPAC Name3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene
SMILESC/C=C\C1SC(CC(C)CCCCCC)=C(C)C1C
InChIInChI=1S/C18H32S/c1-6-8-9-10-12-14(3)13-18-16(5)15(4)17(19-18)11-7-2/h7,11,14-15,17H,6,8-10,12-13H2,1-5H3/b11-7-
InChIKeyOUFDJXYSYMEHIZ-XFFZJAGNSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
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(2E)-2-[(12Z)-14-fluoro-3,6,7,10-tetramethyl-2,11-dimethylidenepentadeca-12,14-dienylidene]-3-methylidene-5-propylthiophene
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2-[(E)-1-fluorobut-2-enyl]-5-propan-2-ylthiolane
CID 178750855
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CID 11324432
(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
1-Butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 12627278
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
5-Heptan-3-yl-2,3-dihydrothiophene
CID 100984300
3-Thiabicyclo[8,2,1]tridec-5-ene
CID 129779996
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene?
The IUPAC name of 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene (CID 70994697) is 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene.
What is the SMILES notation for 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene?
The canonical SMILES for 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene is C/C=C\C1SC(CC(C)CCCCCC)=C(C)C1C.
What is the InChIKey of 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene?
The InChIKey is OUFDJXYSYMEHIZ-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H32S/c1-6-8-9-10-12-14(3)13-18-16(5)15(4)17(19-18)11-7-2/h7,11,14-15,17H,6,8-10,12-13H2,1-5H3/b11-7-.
What are the key properties of 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene?
3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene has a molecular weight of 280.52 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene is sourced from PubChem (CID 70994697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).