1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane

C15H24S — CID 90837156

IUPAC1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane
SMILESC=C(C)C(C)(C)Sc1cccc(C)c1.CC
InChIInChI=1S/C13H18S.C2H6/c1-10(2)13(4,5)14-12-8-6-7-11(3)9-12;1-2/h6-9H,1H2,2-5H3;1-2H3
InChIKeyMLYLVHYZHWURAC-UHFFFAOYSA-N
MW236.42 g/mol
LogP5.47
Rot. Bonds3

About 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane

1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane (PubChem CID 90837156) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane.

Molecular Properties

Compound Name1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane
PubChem CID90837156
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane
SMILESC=C(C)C(C)(C)Sc1cccc(C)c1.CC
InChIInChI=1S/C13H18S.C2H6/c1-10(2)13(4,5)14-12-8-6-7-11(3)9-12;1-2/h6-9H,1H2,2-5H3;1-2H3
InChIKeyMLYLVHYZHWURAC-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
2-(3-methylphenyl)sulfanylpropan-2-ol
CID 117034561
2,4-dimethyl-4-(3-methylphenyl)sulfanylpentan-2-ol
CID 10633710
1-(4-aminopiperidin-1-yl)-2-methyl-2-(3-methylphenyl)sulfanylpropan-1-one
CID 92922974
trimethyl-(3-methylphenyl)sulfanylsilane
CID 12755162
ethane;methanol;1,3-xylene
CID 156743127
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
ethane;1-methyl-3-propan-2-ylsulfanylbenzene
CID 172609121
ethane;1,3-xylene
CID 54570178
2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol
CID 103074199
S-(3-methylphenyl)thiohydroxylamine;pentahydrofluoride
CID 173046661
(3-methylphenyl)sulfanyl prop-2-enoate
CID 139627241

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane?
The IUPAC name of 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane (CID 90837156) is 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane.
What is the SMILES notation for 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane?
The canonical SMILES for 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane is C=C(C)C(C)(C)Sc1cccc(C)c1.CC.
What is the InChIKey of 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane?
The InChIKey is MLYLVHYZHWURAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S.C2H6/c1-10(2)13(4,5)14-12-8-6-7-11(3)9-12;1-2/h6-9H,1H2,2-5H3;1-2H3.
What are the key properties of 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane?
1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane has a molecular weight of 236.42 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane is sourced from PubChem (CID 90837156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).