3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal

C14H18O3S — CID 11173158

IUPAC3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal
SMILESCC1(C)O[C@H](Sc2ccccc2)[C@@H](CCC=O)O1
InChIInChI=1S/C14H18O3S/c1-14(2)16-12(9-6-10-15)13(17-14)18-11-7-4-3-5-8-11/h3-5,7-8,10,12-13H,6,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyUAOQSAICRWDXSP-CHWSQXEVSA-N
MW266.36 g/mol
LogP3.24
Rot. Bonds5

About 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal

3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal (PubChem CID 11173158) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal.

Molecular Properties

Compound Name3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal
PubChem CID11173158
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal
SMILESCC1(C)O[C@H](Sc2ccccc2)[C@@H](CCC=O)O1
InChIInChI=1S/C14H18O3S/c1-14(2)16-12(9-6-10-15)13(17-14)18-11-7-4-3-5-8-11/h3-5,7-8,10,12-13H,6,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyUAOQSAICRWDXSP-CHWSQXEVSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.24
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
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
[(3R)-5-(benzenesulfonyl)-6-oxooxan-3-yl] ethyl carbonate
CID 11313432
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
S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
CID 101492879
3-(2-Fluorophenyl)sulfanyl-5-methyloxolan-2-one
CID 53519897
(3R,5S)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one
CID 94870819
(3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one
CID 95159541

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal?
The IUPAC name of 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal (CID 11173158) is 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal.
What is the SMILES notation for 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal?
The canonical SMILES for 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal is CC1(C)O[C@H](Sc2ccccc2)[C@@H](CCC=O)O1.
What is the InChIKey of 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal?
The InChIKey is UAOQSAICRWDXSP-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18O3S/c1-14(2)16-12(9-6-10-15)13(17-14)18-11-7-4-3-5-8-11/h3-5,7-8,10,12-13H,6,9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal?
3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal has a molecular weight of 266.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal is sourced from PubChem (CID 11173158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).