[2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene

C19H24O2S — CID 14207139

IUPAC[2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene
SMILESCCOC(CSC(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C19H24O2S/c1-3-20-18(21-4-2)15-22-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeyNVXOXXBFKMESNF-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.91
Rot. Bonds9

About [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene

[2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene (PubChem CID 14207139) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene.

Molecular Properties

Compound Name[2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene
PubChem CID14207139
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name[2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene
SMILESCCOC(CSC(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C19H24O2S/c1-3-20-18(21-4-2)15-22-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeyNVXOXXBFKMESNF-UHFFFAOYSA-N
XLogP4.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl diphenylmethylmercaptoacetate
CID 11231102
{[(2,2-Dimethoxyethyl)sulfanyl]methyl}benzene
CID 238673
(2,2-Diethoxyethyl)(p-tolyl)sulfane
CID 7015317
Benzene, [(2,2-dimethoxy-1-phenylethyl)thio]-
CID 10061918
3,3-Diethoxypropylsulfanylmethylbenzene
CID 10610987
Methyl 3-(2,2-diphenylethenylsulfanyl)propanoate
CID 156786993
Ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
Ethyl 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 60464372
1-[1,1-Dimethoxybutan-2-ylsulfanyl-bis(3-fluorophenyl)methyl]-3-fluorobenzene
CID 161804450
5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane
CID 163714891
{[(2,2-Diethoxyethyl)sulfanyl]methyl}benzene
CID 271892
1-[(2,2-Diethoxyethyl)thio]-3-methylbenzene
CID 22666466

Frequently Asked Questions

What is the IUPAC name of [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene?
The IUPAC name of [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene (CID 14207139) is [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene.
What is the SMILES notation for [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene?
The canonical SMILES for [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene is CCOC(CSC(c1ccccc1)c1ccccc1)OCC.
What is the InChIKey of [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene?
The InChIKey is NVXOXXBFKMESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c1-3-20-18(21-4-2)15-22-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3.
What are the key properties of [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene?
[2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene has a molecular weight of 316.47 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-diethoxyethylsulfanyl(phenyl)methyl]benzene is sourced from PubChem (CID 14207139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).