(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene

C20H24O2S2 — CID 71379103

IUPAC(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene
SMILESCCOC(CC(=CSc1ccccc1)Sc1ccccc1)OCC
InChIInChI=1S/C20H24O2S2/c1-3-21-20(22-4-2)15-19(24-18-13-9-6-10-14-18)16-23-17-11-7-5-8-12-17/h5-14,16,20H,3-4,15H2,1-2H3
InChIKeyPRXQJFQIRCWCNQ-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.20
Rot. Bonds10

About (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene

(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene (PubChem CID 71379103) has the molecular formula C20H24O2S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene
PubChem CID71379103
Molecular FormulaC20H24O2S2
Molecular Weight360.54 g/mol
Exact Mass360.12
IUPAC Name(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene
SMILESCCOC(CC(=CSc1ccccc1)Sc1ccccc1)OCC
InChIInChI=1S/C20H24O2S2/c1-3-21-20(22-4-2)15-19(24-18-13-9-6-10-14-18)16-23-17-11-7-5-8-12-17/h5-14,16,20H,3-4,15H2,1-2H3
InChIKeyPRXQJFQIRCWCNQ-UHFFFAOYSA-N
XLogP6.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
[(2,2-Dimethoxyethyl)thio]benzene
CID 10584119
2-((5,5-Bis(phenylthio)pentyl)oxy)tetrahydro-2H-pyran
CID 361790
1-[(2,2-Dimethoxyethyl)sulfanyl]-3-fluorobenzene
CID 18176371
(2,2-Dimethoxyethyl)(4-fluorophenyl)sulfane
CID 19800081
4-[(2,2-Diethoxyethyl)sulfanyl]-1,2-difluorobenzene
CID 55248980
(2,2-Diethoxyethyl)(2-fluorophenyl)sulfane
CID 63630437
(2,2-Dimethoxyethyl)(2-fluorophenyl)sulfane
CID 66223004
1-[(2,2-Diethoxyethyl)thio]-3-fluorobenzene
CID 69836577

Frequently Asked Questions

What is the IUPAC name of (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene?
The IUPAC name of (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene (CID 71379103) is (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene.
What is the SMILES notation for (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene?
The canonical SMILES for (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene is CCOC(CC(=CSc1ccccc1)Sc1ccccc1)OCC.
What is the InChIKey of (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene?
The InChIKey is PRXQJFQIRCWCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S2/c1-3-21-20(22-4-2)15-19(24-18-13-9-6-10-14-18)16-23-17-11-7-5-8-12-17/h5-14,16,20H,3-4,15H2,1-2H3.
What are the key properties of (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene?
(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene has a molecular weight of 360.54 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene is sourced from PubChem (CID 71379103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).