2,3-dimethylbut-3-en-2-ylsulfanylbenzene

C12H16S — CID 14947992

IUPAC2,3-dimethylbut-3-en-2-ylsulfanylbenzene
SMILESC=C(C)C(C)(C)Sc1ccccc1
InChIInChI=1S/C12H16S/c1-10(2)12(3,4)13-11-8-6-5-7-9-11/h5-9H,1H2,2-4H3
InChIKeyMAWRBEAIFIJTTP-UHFFFAOYSA-N
MW192.33 g/mol
LogP4.13
Rot. Bonds3

About 2,3-dimethylbut-3-en-2-ylsulfanylbenzene

2,3-dimethylbut-3-en-2-ylsulfanylbenzene (PubChem CID 14947992) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 2,3-dimethylbut-3-en-2-ylsulfanylbenzene.

Molecular Properties

Compound Name2,3-dimethylbut-3-en-2-ylsulfanylbenzene
PubChem CID14947992
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name2,3-dimethylbut-3-en-2-ylsulfanylbenzene
SMILESC=C(C)C(C)(C)Sc1ccccc1
InChIInChI=1S/C12H16S/c1-10(2)12(3,4)13-11-8-6-5-7-9-11/h5-9H,1H2,2-4H3
InChIKeyMAWRBEAIFIJTTP-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 54.13
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

1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane
CID 90837156
2-methyl-2-phenylsulfanylpentan-3-one
CID 13353123
2-methyl-2-phenylsulfanylpropanedinitrile
CID 86164995
2-methyl-3-phenylsulfanylbut-3-en-2-ol
CID 12923800
3,3,4-trimethyl-2-phenylpent-4-en-2-ol
CID 101413424
(2R)-3-methyl-2-phenylbut-3-en-2-ol
CID 102163421
N-tert-butyl-2-methyl-2-phenylsulfanylpropan-1-amine
CID 71389612
2-methylbut-3-yn-2-ylsulfanylbenzene
CID 86002618
[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene
CID 22765410
(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile
CID 102316796
(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
CID 131864133
[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid
CID 165045805

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-3-en-2-ylsulfanylbenzene?
The IUPAC name of 2,3-dimethylbut-3-en-2-ylsulfanylbenzene (CID 14947992) is 2,3-dimethylbut-3-en-2-ylsulfanylbenzene.
What is the SMILES notation for 2,3-dimethylbut-3-en-2-ylsulfanylbenzene?
The canonical SMILES for 2,3-dimethylbut-3-en-2-ylsulfanylbenzene is C=C(C)C(C)(C)Sc1ccccc1.
What is the InChIKey of 2,3-dimethylbut-3-en-2-ylsulfanylbenzene?
The InChIKey is MAWRBEAIFIJTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-10(2)12(3,4)13-11-8-6-5-7-9-11/h5-9H,1H2,2-4H3.
What are the key properties of 2,3-dimethylbut-3-en-2-ylsulfanylbenzene?
2,3-dimethylbut-3-en-2-ylsulfanylbenzene has a molecular weight of 192.33 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-3-en-2-ylsulfanylbenzene is sourced from PubChem (CID 14947992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).