[(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene

C12H16OS — CID 10330697

IUPAC[(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene
SMILESCC(C)(C)/C=C/S(=O)c1ccccc1
InChIInChI=1S/C12H16OS/c1-12(2,3)9-10-14(13)11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyZTCJPDRBRJFKQU-MDZDMXLPSA-N
MW208.33 g/mol
LogP3.35
Rot. Bonds2

About [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene

[(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene (PubChem CID 10330697) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene.

Molecular Properties

Compound Name[(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene
PubChem CID10330697
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name[(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene
SMILESCC(C)(C)/C=C/S(=O)c1ccccc1
InChIInChI=1S/C12H16OS/c1-12(2,3)9-10-14(13)11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyZTCJPDRBRJFKQU-MDZDMXLPSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Thioanisole
CID 7520
Diphenyl sulfoxide
CID 13679
Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl Vinyl Sulfide
CID 74572
Phenyl vinyl sulfone
CID 79664
(Ethylthio)benzene
CID 12144
Methyl phenyl sulfoxide
CID 14516
(Ethylsulphonyl)benzene
CID 69032
Phenyl propyl sulfide
CID 13407
Butyl phenyl sulfone
CID 238507

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene?
The IUPAC name of [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene (CID 10330697) is [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene.
What is the SMILES notation for [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene?
The canonical SMILES for [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene is CC(C)(C)/C=C/S(=O)c1ccccc1.
What is the InChIKey of [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene?
The InChIKey is ZTCJPDRBRJFKQU-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H16OS/c1-12(2,3)9-10-14(13)11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+.
What are the key properties of [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene?
[(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene has a molecular weight of 208.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dimethylbut-1-enyl]sulfinylbenzene is sourced from PubChem (CID 10330697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).