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

C13H18S — CID 10442989

IUPAC1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene
SMILESC#CCSC1C=C(C=C)CC(C)(C)C1
InChIInChI=1S/C13H18S/c1-5-7-14-12-8-11(6-2)9-13(3,4)10-12/h1,6,8,12H,2,7,9-10H2,3-4H3
InChIKeyQBHGKNRKMRSFOB-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.65
Rot. Bonds3

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

1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene (PubChem CID 10442989) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene.

Molecular Properties

Compound Name1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene
PubChem CID10442989
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene
SMILESC#CCSC1C=C(C=C)CC(C)(C)C1
InChIInChI=1S/C13H18S/c1-5-7-14-12-8-11(6-2)9-13(3,4)10-12/h1,6,8,12H,2,7,9-10H2,3-4H3
InChIKeyQBHGKNRKMRSFOB-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.65
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
(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363518
1-(2,6,6-Trimethyl-2-cyclohexenyl)-3-(ethylmercapto)-1,3-butadiene
CID 129803172
1-Ethylmercaptomethylene-2,6,6-trimethyl-2-cyclohexene
CID 129803387
1-Ethenyl-2-methyl-3-prop-2-ynylsulfanylcyclohexene
CID 10035490
1-Ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene
CID 10036433
9-Ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10041959
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
5-But-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran
CID 54349819
6-Butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene
CID 70018733

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene?
The IUPAC name of 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene (CID 10442989) is 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene.
What is the SMILES notation for 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene?
The canonical SMILES for 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene is C#CCSC1C=C(C=C)CC(C)(C)C1.
What is the InChIKey of 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene?
The InChIKey is QBHGKNRKMRSFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-5-7-14-12-8-11(6-2)9-13(3,4)10-12/h1,6,8,12H,2,7,9-10H2,3-4H3.
What are the key properties of 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene?
1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene has a molecular weight of 206.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene is sourced from PubChem (CID 10442989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).