2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane

C22H26O2S — CID 143862660

IUPAC2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane
SMILESCCC1(CC)OCC(/C(=C\c2ccccc2)Sc2ccccc2C)O1
InChIInChI=1S/C22H26O2S/c1-4-22(5-2)23-16-19(24-22)21(15-18-12-7-6-8-13-18)25-20-14-10-9-11-17(20)3/h6-15,19H,4-5,16H2,1-3H3/b21-15+
InChIKeyUXOJZRVEFRRDTL-RCCKNPSSSA-N
MW354.52 g/mol
LogP6.06
Rot. Bonds6

About 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane

2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane (PubChem CID 143862660) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane
PubChem CID143862660
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane
SMILESCCC1(CC)OCC(/C(=C\c2ccccc2)Sc2ccccc2C)O1
InChIInChI=1S/C22H26O2S/c1-4-22(5-2)23-16-19(24-22)21(15-18-12-7-6-8-13-18)25-20-14-10-9-11-17(20)3/h6-15,19H,4-5,16H2,1-3H3/b21-15+
InChIKeyUXOJZRVEFRRDTL-RCCKNPSSSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
CID 14188367
(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 15032888
(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-2-(2-phenylsulfanylphenyl)-1,3-dioxolane;carbon monoxide;chromium
CID 134899118
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene
CID 134936548
(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane
CID 135019233
2-Phenyl-2-{1-[(p-tolyl)-sulfanyl]ethyl}-1,3-dioxolane
CID 172052491
2-(4-Fluorophenyl)-2-[3-(2-methylphenyl)sulfanylpropyl]-1,3-dioxolane
CID 5003671
[(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene
CID 100949765
(2R,3S,5S)-5-methoxy-3-phenylmethoxy-2-(3-phenylsulfanylbut-3-enyl)oxolane
CID 11036053
(2R,3S,5S)-5-methoxy-3-phenylmethoxy-2-(4-phenylsulfanylpent-4-enyl)oxolane
CID 11783951
(4R,5S)-4-[(1Z)-buta-1,3-dienyl]-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 44195649
2,2-dimethyl-4-(3-phenylsulfanylprop-1-en-2-yl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 19000560

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane?
The IUPAC name of 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane (CID 143862660) is 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane.
What is the SMILES notation for 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane?
The canonical SMILES for 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane is CCC1(CC)OCC(/C(=C\c2ccccc2)Sc2ccccc2C)O1.
What is the InChIKey of 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane?
The InChIKey is UXOJZRVEFRRDTL-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H26O2S/c1-4-22(5-2)23-16-19(24-22)21(15-18-12-7-6-8-13-18)25-20-14-10-9-11-17(20)3/h6-15,19H,4-5,16H2,1-3H3/b21-15+.
What are the key properties of 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane?
2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane has a molecular weight of 354.52 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane is sourced from PubChem (CID 143862660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).