[1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene

C17H16OS2 — CID 13204041

IUPAC[1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene
SMILESCC(C)=C=C(Sc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H16OS2/c1-14(2)13-17(19-15-9-5-3-6-10-15)20(18)16-11-7-4-8-12-16/h3-12H,1-2H3
InChIKeyJUKSBAJCCVDTCN-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.99
Rot. Bonds4

About [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene

[1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene (PubChem CID 13204041) has the molecular formula C17H16OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name[1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene
PubChem CID13204041
Molecular FormulaC17H16OS2
Molecular Weight300.45 g/mol
Exact Mass300.06
IUPAC Name[1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene
SMILESCC(C)=C=C(Sc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H16OS2/c1-14(2)13-17(19-15-9-5-3-6-10-15)20(18)16-11-7-4-8-12-16/h3-12H,1-2H3
InChIKeyJUKSBAJCCVDTCN-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diphenyl sulfoxide
CID 13679
Bis(phenylsulfonyl)methane
CID 76948
1,1'-(Methylenebis(thio))bis(benzene)
CID 77097
Benzene, 1,1'-[cyclopentylidenebis(sulfonyl)]bis-
CID 1380165
[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene
CID 5468033
N-Methyl-S,S-diphenylsulfoximine
CID 374284
1,1-Bis(phenylsulfonyl)ethylene
CID 305569
1,1'-(2-Butene-1,2-diyldisulfonyl)dibenzene
CID 886377
1,1'-(Ethane-1,1-diyldisulfonyl)dibenzene
CID 279783
Tert-butyl phenyl sulfoxide
CID 138141
1,1'-(1,2-Ethanediylbis(sulfinyl))bis(benzene)
CID 6371710
(4-Methylphenyl){3-[(4-methylphenyl)sulfinyl]propyl}oxo-lambda~4~-sulfane
CID 1483197

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene?
The IUPAC name of [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene (CID 13204041) is [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene.
What is the SMILES notation for [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene?
The canonical SMILES for [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene is CC(C)=C=C(Sc1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene?
The InChIKey is JUKSBAJCCVDTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS2/c1-14(2)13-17(19-15-9-5-3-6-10-15)20(18)16-11-7-4-8-12-16/h3-12H,1-2H3.
What are the key properties of [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene?
[1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene has a molecular weight of 300.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfinyl)-3-methylbuta-1,2-dienyl]sulfanylbenzene is sourced from PubChem (CID 13204041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).