[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene

C15H22O2S2 — CID 11243478

IUPAC[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene
SMILESCCOC(C/C(=C/Sc1ccccc1)SC)OCC
InChIInChI=1S/C15H22O2S2/c1-4-16-15(17-5-2)11-14(18-3)12-19-13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3/b14-12-
InChIKeyBFWKIMKPEQCWEP-OWBHPGMISA-N
MW298.47 g/mol
LogP4.77
Rot. Bonds9

About [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene

[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene (PubChem CID 11243478) has the molecular formula C15H22O2S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene
PubChem CID11243478
Molecular FormulaC15H22O2S2
Molecular Weight298.47 g/mol
Exact Mass298.11
IUPAC Name[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene
SMILESCCOC(C/C(=C/Sc1ccccc1)SC)OCC
InChIInChI=1S/C15H22O2S2/c1-4-16-15(17-5-2)11-14(18-3)12-19-13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3/b14-12-
InChIKeyBFWKIMKPEQCWEP-OWBHPGMISA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.77
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

(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene
CID 71379103
[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene
CID 171377893
2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate
CID 174825274
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
2,2-diethoxyethyl(phenylsulfanyl)phosphane
CID 154117287
[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate
CID 91715400
[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
CID 11364539
[(E)-2-ethylsulfanyl-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10683046
diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate
CID 71351687
(Z)-2-bromo-4-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11173710
1-ethoxy-1-phenylsulfanylpropan-2-one
CID 12622843
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239

Frequently Asked Questions

What is the IUPAC name of [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene?
The IUPAC name of [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene (CID 11243478) is [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene?
The canonical SMILES for [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene is CCOC(C/C(=C/Sc1ccccc1)SC)OCC.
What is the InChIKey of [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene?
The InChIKey is BFWKIMKPEQCWEP-OWBHPGMISA-N. The full InChI is InChI=1S/C15H22O2S2/c1-4-16-15(17-5-2)11-14(18-3)12-19-13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3/b14-12-.
What are the key properties of [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene?
[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene has a molecular weight of 298.47 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene is sourced from PubChem (CID 11243478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).