S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate

C16H22O3S — CID 101492879

IUPACS-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
SMILESCC1(C)OC(CCC(=O)Sc2ccccc2)C(C)(C)O1
InChIInChI=1S/C16H22O3S/c1-15(2)13(18-16(3,4)19-15)10-11-14(17)20-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyLSBIOBABYLVVQV-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.02
Rot. Bonds4

About S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate

S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate (PubChem CID 101492879) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate.

Molecular Properties

Compound NameS-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
PubChem CID101492879
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC NameS-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
SMILESCC1(C)OC(CCC(=O)Sc2ccccc2)C(C)(C)O1
InChIInChI=1S/C16H22O3S/c1-15(2)13(18-16(3,4)19-15)10-11-14(17)20-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyLSBIOBABYLVVQV-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
CID 143726041
2-Methyl-2-(2-methyl-2-phenylsulfanylpropyl)-1,3-dioxolane
CID 15122645
(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 57173259
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
[(2S,4S)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636472
[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636473
3-(2-Methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal
CID 10658475
3-(2-Methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanal
CID 10705982
3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal
CID 11173158
S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate
CID 12617278
[(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
CID 23253902

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate?
The IUPAC name of S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate (CID 101492879) is S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate.
What is the SMILES notation for S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate?
The canonical SMILES for S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate is CC1(C)OC(CCC(=O)Sc2ccccc2)C(C)(C)O1.
What is the InChIKey of S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate?
The InChIKey is LSBIOBABYLVVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-15(2)13(18-16(3,4)19-15)10-11-14(17)20-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3.
What are the key properties of S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate?
S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate has a molecular weight of 294.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate is sourced from PubChem (CID 101492879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).