3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal

C13H16O3S — CID 10658475

IUPAC3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal
SMILESCC1(C(CC=O)Sc2ccccc2)OCCO1
InChIInChI=1S/C13H16O3S/c1-13(15-9-10-16-13)12(7-8-14)17-11-5-3-2-4-6-11/h2-6,8,12H,7,9-10H2,1H3
InChIKeyKIGPFYITXHQQPM-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.50
Rot. Bonds5

About 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal

3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal (PubChem CID 10658475) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal.

Molecular Properties

Compound Name3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal
PubChem CID10658475
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal
SMILESCC1(C(CC=O)Sc2ccccc2)OCCO1
InChIInChI=1S/C13H16O3S/c1-13(15-9-10-16-13)12(7-8-14)17-11-5-3-2-4-6-11/h2-6,8,12H,7,9-10H2,1H3
InChIKeyKIGPFYITXHQQPM-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623
2(3H)-Furanone, dihydro-3-(phenylthio)-
CID 10997893
4-Phenylthiomethyl-1,3-dioxolan-2-one
CID 11195172
4-Phenylsulfanyl-[1,3]dioxolan-2-one
CID 11287057
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
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal
CID 14616955
2-Methyl-2-(2-methyl-2-phenylsulfanylpropyl)-1,3-dioxolane
CID 15122645
(4R)-4-phenylsulfanyloxolan-2-one
CID 98618360

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal?
The IUPAC name of 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal (CID 10658475) is 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal.
What is the SMILES notation for 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal?
The canonical SMILES for 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal is CC1(C(CC=O)Sc2ccccc2)OCCO1.
What is the InChIKey of 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal?
The InChIKey is KIGPFYITXHQQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(15-9-10-16-13)12(7-8-14)17-11-5-3-2-4-6-11/h2-6,8,12H,7,9-10H2,1H3.
What are the key properties of 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal?
3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal has a molecular weight of 252.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal is sourced from PubChem (CID 10658475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).