1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone

C13H16O3S — CID 14464202

IUPAC1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
SMILESCC1(C)OC[C@@H](C(=O)CSc2ccccc2)O1
InChIInChI=1S/C13H16O3S/c1-13(2)15-8-12(16-13)11(14)9-17-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyMFDDCDGKVIVKES-LBPRGKRZSA-N
MW252.33 g/mol
LogP2.50
Rot. Bonds4

About 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone (PubChem CID 14464202) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
PubChem CID14464202
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
SMILESCC1(C)OC[C@@H](C(=O)CSc2ccccc2)O1
InChIInChI=1S/C13H16O3S/c1-13(2)15-8-12(16-13)11(14)9-17-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyMFDDCDGKVIVKES-LBPRGKRZSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydrochloride
CID 69349368
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-(N-methylanilino)piperidin-1-yl]methanone
CID 166285189
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
potassium;(4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydride
CID 173083628
phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154464837
2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone
CID 10939096
(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid
CID 68635756
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
CID 100943789
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-diethyl-3-oxopropanamide
CID 23240176
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-triethylsilyloxyethanone
CID 71346096

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone (CID 14464202) is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone is CC1(C)OC[C@@H](C(=O)CSc2ccccc2)O1.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone?
The InChIKey is MFDDCDGKVIVKES-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2)15-8-12(16-13)11(14)9-17-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone?
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone has a molecular weight of 252.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 14464202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).