1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene

C14H20S — CID 10036433

IUPAC1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene
SMILESC#CCSC1CC(C)(C)CC(C=C)=C1C
InChIInChI=1S/C14H20S/c1-6-8-15-13-10-14(4,5)9-12(7-2)11(13)3/h1,7,13H,2,8-10H2,3-5H3
InChIKeyQINQFVYFEGKIJZ-UHFFFAOYSA-N
MW220.38 g/mol
LogP4.04
Rot. Bonds3

About 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene

1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene (PubChem CID 10036433) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene.

Molecular Properties

Compound Name1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene
PubChem CID10036433
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene
SMILESC#CCSC1CC(C)(C)CC(C=C)=C1C
InChIInChI=1S/C14H20S/c1-6-8-15-13-10-14(4,5)9-12(7-2)11(13)3/h1,7,13H,2,8-10H2,3-5H3
InChIKeyQINQFVYFEGKIJZ-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane
CID 11074932
1-Ethenyl-2-methyl-3-prop-2-ynylsulfanylcyclohexene
CID 10035490
9-Ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10041959
1-Ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene
CID 10442989
2-[(E)-2-ethylsulfanylethenyl]-1,3,3-trimethylcyclohexene
CID 13685566
1,3,3-trimethyl-2-[(E)-2-propylsulfanylethenyl]cyclohexene
CID 13685567
5-[(E)-but-1-en-3-ynyl]-4,4,6-trimethyl-2,3-dihydrothiopyran
CID 21475324
1,3,3-Trimethyl-2-(2-propylsulfanylethenyl)cyclohexene
CID 53652360
2-(2-Ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene
CID 54130874
5-But-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran
CID 54349819
(2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran
CID 130224630
1-ethynyl-1-[(2E)-5-methyl-1-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-3-yl]cyclohexane
CID 134293651

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene?
The IUPAC name of 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene (CID 10036433) is 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene.
What is the SMILES notation for 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene?
The canonical SMILES for 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene is C#CCSC1CC(C)(C)CC(C=C)=C1C.
What is the InChIKey of 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene?
The InChIKey is QINQFVYFEGKIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S/c1-6-8-15-13-10-14(4,5)9-12(7-2)11(13)3/h1,7,13H,2,8-10H2,3-5H3.
What are the key properties of 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene?
1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene has a molecular weight of 220.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene is sourced from PubChem (CID 10036433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).