[(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene

C21H24O2S2 — CID 134979888

IUPAC[(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene
SMILESCC(C)=CC/C(C)=C(\CS(=O)(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H24O2S2/c1-17(2)14-15-18(3)21(24-19-10-6-4-7-11-19)16-25(22,23)20-12-8-5-9-13-20/h4-14H,15-16H2,1-3H3/b21-18+
InChIKeyBNJMZECCHWWNRD-DYTRJAOYSA-N
MW372.56 g/mol
LogP5.88
Rot. Bonds7

About [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene

[(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene (PubChem CID 134979888) has the molecular formula C21H24O2S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene
PubChem CID134979888
Molecular FormulaC21H24O2S2
Molecular Weight372.56 g/mol
Exact Mass372.12
IUPAC Name[(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene
SMILESCC(C)=CC/C(C)=C(\CS(=O)(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H24O2S2/c1-17(2)14-15-18(3)21(24-19-10-6-4-7-11-19)16-25(22,23)20-12-8-5-9-13-20/h4-14H,15-16H2,1-3H3/b21-18+
InChIKeyBNJMZECCHWWNRD-DYTRJAOYSA-N
XLogP5.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene?
The IUPAC name of [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene (CID 134979888) is [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene.
What is the SMILES notation for [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene?
The canonical SMILES for [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene is CC(C)=CC/C(C)=C(\CS(=O)(=O)c1ccccc1)Sc1ccccc1.
What is the InChIKey of [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene?
The InChIKey is BNJMZECCHWWNRD-DYTRJAOYSA-N. The full InChI is InChI=1S/C21H24O2S2/c1-17(2)14-15-18(3)21(24-19-10-6-4-7-11-19)16-25(22,23)20-12-8-5-9-13-20/h4-14H,15-16H2,1-3H3/b21-18+.
What are the key properties of [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene?
[(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene has a molecular weight of 372.56 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-1-(benzenesulfonyl)-3,6-dimethylhepta-2,5-dien-2-yl]sulfanylbenzene is sourced from PubChem (CID 134979888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).