1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene

C13H18S — CID 167114166

IUPAC1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene
SMILESC=Cc1ccc(C(C)C)c(C)c1SC
InChIInChI=1S/C13H18S/c1-6-11-7-8-12(9(2)3)10(4)13(11)14-5/h6-9H,1H2,2-5H3
InChIKeyCKKNWQAAOCDKTH-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.48
Rot. Bonds3

About 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene

1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene (PubChem CID 167114166) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene
PubChem CID167114166
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene
SMILESC=Cc1ccc(C(C)C)c(C)c1SC
InChIInChI=1S/C13H18S/c1-6-11-7-8-12(9(2)3)10(4)13(11)14-5/h6-9H,1H2,2-5H3
InChIKeyCKKNWQAAOCDKTH-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1,3-Dimethyl-2-octadecylsulfanyl-benzene
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3,4-Dimethylthioanisole
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2,3-Dimethylphenyl methyl sulfide
CID 21485303
Fluoromethyl-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium
CID 24796343
Fluoromethyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium
CID 87429191
2-Methyl-5-(1-methylethyl)benzenethiol
CID 21289556
(2-Isopropylphenyl)(methyl)sulfane
CID 18984783
Difluoromethyl-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium
CID 16658699
10,12-Dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene
CID 135017113

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene?
The IUPAC name of 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene (CID 167114166) is 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene is C=Cc1ccc(C(C)C)c(C)c1SC.
What is the InChIKey of 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene?
The InChIKey is CKKNWQAAOCDKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-6-11-7-8-12(9(2)3)10(4)13(11)14-5/h6-9H,1H2,2-5H3.
What are the key properties of 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene?
1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene has a molecular weight of 206.35 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-methyl-2-methylsulfanyl-4-propan-2-ylbenzene is sourced from PubChem (CID 167114166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).