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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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).