S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate

C13H16O3S — CID 12617278

IUPACS-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate
SMILESCC1(CCC(=O)Sc2ccccc2)OCCO1
InChIInChI=1S/C13H16O3S/c1-13(15-9-10-16-13)8-7-12(14)17-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeySXBLWDXJBIZOQH-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.85
Rot. Bonds4

About S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate

S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate (PubChem CID 12617278) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate.

Molecular Properties

Compound NameS-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate
PubChem CID12617278
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC NameS-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate
SMILESCC1(CCC(=O)Sc2ccccc2)OCCO1
InChIInChI=1S/C13H16O3S/c1-13(15-9-10-16-13)8-7-12(14)17-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeySXBLWDXJBIZOQH-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
CID 143726041
5(S)-5-Methyl-2-(phenylthio)-dihydrofuran-2(3H)-one
CID 10262470
5-(Phenylsulfanyl-methyl)-tetrahydro-furan-2-one
CID 10976691
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
8-Phenylsulfanyl-1,4-dioxaspiro[4.4]non-7-ene
CID 13479854
S-phenyl 6,6-dimethoxyhexanethioate
CID 14247649
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
2-Methyl-2-(2-methyl-2-phenylsulfanylpropyl)-1,3-dioxolane
CID 15122645
1-(Methoxymethoxy)-7-phenylsulfanylundeca-5,6-dien-4-one
CID 85833386
S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
CID 101492879
4-[Fluoro(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 85956026

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate?
The IUPAC name of S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate (CID 12617278) is S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate.
What is the SMILES notation for S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate?
The canonical SMILES for S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate is CC1(CCC(=O)Sc2ccccc2)OCCO1.
What is the InChIKey of S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate?
The InChIKey is SXBLWDXJBIZOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(15-9-10-16-13)8-7-12(14)17-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate?
S-phenyl 3-(2-methyl-1,3-dioxolan-2-yl)propanethioate has a molecular weight of 252.33 g/mol, XLogP of 2.85, 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-methyl-1,3-dioxolan-2-yl)propanethioate is sourced from PubChem (CID 12617278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).