[(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene

C19H22O3S2 — CID 134905648

IUPAC[(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene
SMILESC/C=C/C(CC(OC)Sc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O3S2/c1-3-10-18(24(20,21)17-13-8-5-9-14-17)15-19(22-2)23-16-11-6-4-7-12-16/h3-14,18-19H,15H2,1-2H3/b10-3+
InChIKeyDXOGQDXTOXFLOO-XCVCLJGOSA-N
MW362.52 g/mol
LogP4.56
Rot. Bonds8

About [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene

[(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene (PubChem CID 134905648) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene
PubChem CID134905648
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name[(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene
SMILESC/C=C/C(CC(OC)Sc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O3S2/c1-3-10-18(24(20,21)17-13-8-5-9-14-17)15-19(22-2)23-16-11-6-4-7-12-16/h3-14,18-19H,15H2,1-2H3/b10-3+
InChIKeyDXOGQDXTOXFLOO-XCVCLJGOSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)ethylsulfanylbenzene
CID 10869623
[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
CID 10632029
1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene
CID 44605390
octa-2,5-dien-4-ylsulfonylbenzene
CID 71319152
pent-3-en-2-ylsulfanylbenzene
CID 71350028
4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol
CID 71659157
[(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene
CID 155934559
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
CID 175249791
(E)-4-(benzenesulfonyl)-7-trimethylsilylhept-5-en-2-ol
CID 10806076
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
dimethoxymethylsulfanylbenzene;ethane
CID 90710685

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene?
The IUPAC name of [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene (CID 134905648) is [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene is C/C=C/C(CC(OC)Sc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene?
The InChIKey is DXOGQDXTOXFLOO-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H22O3S2/c1-3-10-18(24(20,21)17-13-8-5-9-14-17)15-19(22-2)23-16-11-6-4-7-12-16/h3-14,18-19H,15H2,1-2H3/b10-3+.
What are the key properties of [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene?
[(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene has a molecular weight of 362.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene is sourced from PubChem (CID 134905648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).