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

C14H18O4S — CID 14168824

IUPAC1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
SMILESCOC(Sc1ccccc1)C(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H18O4S/c1-14(2)17-9-11(18-14)12(15)13(16-3)19-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13?/m0/s1
InChIKeyKGSPUBVWCMHBHB-AMGKYWFPSA-N
MW282.36 g/mol
LogP2.47
Rot. Bonds5

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

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone (PubChem CID 14168824) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
PubChem CID14168824
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
SMILESCOC(Sc1ccccc1)C(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H18O4S/c1-14(2)17-9-11(18-14)12(15)13(16-3)19-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13?/m0/s1
InChIKeyKGSPUBVWCMHBHB-AMGKYWFPSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.47
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-phenylsulfanylethanone
CID 14464202
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydrochloride
CID 69349368
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide
CID 177483035
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-(N-methylanilino)piperidin-1-yl]methanone
CID 166285189
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-1-one
CID 130410565
(2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
CID 11276964
potassium;(4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydride
CID 173083628

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone?
The IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone (CID 14168824) is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone is COC(Sc1ccccc1)C(=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone?
The InChIKey is KGSPUBVWCMHBHB-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(2)17-9-11(18-14)12(15)13(16-3)19-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone?
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone has a molecular weight of 282.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone is sourced from PubChem (CID 14168824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).