1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone

C19H20O3S2 — CID 11142930

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone
SMILESCC1(C)OCC(C(=O)C(Sc2ccccc2)Sc2ccccc2)O1
InChIInChI=1S/C19H20O3S2/c1-19(2)21-13-16(22-19)17(20)18(23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12,16,18H,13H2,1-2H3
InChIKeyBWSZJABRCFLZQP-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.62
Rot. Bonds6

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone (PubChem CID 11142930) has the molecular formula C19H20O3S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone
PubChem CID11142930
Molecular FormulaC19H20O3S2
Molecular Weight360.50 g/mol
Exact Mass360.09
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone
SMILESCC1(C)OCC(C(=O)C(Sc2ccccc2)Sc2ccccc2)O1
InChIInChI=1S/C19H20O3S2/c1-19(2)21-13-16(22-19)17(20)18(23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12,16,18H,13H2,1-2H3
InChIKeyBWSZJABRCFLZQP-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
3,3-Diethoxy-1,1-bis(phenylsulfanyl)butan-2-one
CID 13868482
3,3-Diethoxy-1-phenylsulfanylbutan-2-one
CID 13868486
[2-Oxo-2-(2-oxooxolan-3-yl)oxyethyl]-diphenylsulfanium
CID 59379014
2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 10917623
(3aR,4S,6aR)-4-[bis(phenylsulfanyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11360848
(4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane
CID 13425755
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone
CID 14464201
[(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
CID 14464210
(4R,5R)-5-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 56589854
4-[2,2-Bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 56602044

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone (CID 11142930) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone is CC1(C)OCC(C(=O)C(Sc2ccccc2)Sc2ccccc2)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone?
The InChIKey is BWSZJABRCFLZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S2/c1-19(2)21-13-16(22-19)17(20)18(23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12,16,18H,13H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone has a molecular weight of 360.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone is sourced from PubChem (CID 11142930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).