2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene

C13H22S — CID 54130874

IUPAC2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene
SMILESCCSC=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H22S/c1-5-14-10-8-12-11(2)7-6-9-13(12,3)4/h8,10H,5-7,9H2,1-4H3
InChIKeyNUGOPYUKCFQOPU-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.78
Rot. Bonds3

About 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene

2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene (PubChem CID 54130874) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene
PubChem CID54130874
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene
SMILESCCSC=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H22S/c1-5-14-10-8-12-11(2)7-6-9-13(12,3)4/h8,10H,5-7,9H2,1-4H3
InChIKeyNUGOPYUKCFQOPU-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Retinyl thio ether
CID 6439784
(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane
CID 11074932
(2Z,5Z)-2,6-ditert-butyl-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene
CID 12067033
2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
CID 101990154
1-(2,6,6-Trimethyl-2-cyclohexenyl)-3-(ethylmercapto)-1,3-butadiene
CID 129803172
1-Ethylmercaptomethylene-2,6,6-trimethyl-2-cyclohexene
CID 129803387
chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-lambda4-sulfane
CID 134927814
dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]sulfanium chloride
CID 176443488
1-Ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene
CID 10036433
2-(3,7-Dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 135572
2-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 9851026
2-[(E)-2-ethylsulfanylethenyl]-1,3,3-trimethylcyclohexene
CID 13685566

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene (CID 54130874) is 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene is CCSC=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene?
The InChIKey is NUGOPYUKCFQOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-5-14-10-8-12-11(2)7-6-9-13(12,3)4/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene?
2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene has a molecular weight of 210.39 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethenyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 54130874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).