4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal

C15H18O3S — CID 14616955

IUPAC4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal
SMILESO=CCCCC1(/C=C/Sc2ccccc2)OCCO1
InChIInChI=1S/C15H18O3S/c16-10-5-4-8-15(17-11-12-18-15)9-13-19-14-6-2-1-3-7-14/h1-3,6-7,9-10,13H,4-5,8,11-12H2/b13-9+
InChIKeyQBNIVIWFJORXPZ-UKTHLTGXSA-N
MW278.37 g/mol
LogP3.40
Rot. Bonds7

About 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal

4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal (PubChem CID 14616955) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal.

Molecular Properties

Compound Name4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal
PubChem CID14616955
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal
SMILESO=CCCCC1(/C=C/Sc2ccccc2)OCCO1
InChIInChI=1S/C15H18O3S/c16-10-5-4-8-15(17-11-12-18-15)9-13-19-14-6-2-1-3-7-14/h1-3,6-7,9-10,13H,4-5,8,11-12H2/b13-9+
InChIKeyQBNIVIWFJORXPZ-UKTHLTGXSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate
CID 14616954
3-(2-Methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanal
CID 10658475
3-(2-Methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanal
CID 10705982
1,4-Dioxaspiro[4.5]dec-6-en-8-one, 10-(phenylthio)-
CID 10901426
3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal
CID 11173158
(6R)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 101098844
(6S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 101098845
3-[2-[2-(Benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]propanal
CID 132537625

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal?
The IUPAC name of 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal (CID 14616955) is 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal.
What is the SMILES notation for 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal?
The canonical SMILES for 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal is O=CCCCC1(/C=C/Sc2ccccc2)OCCO1.
What is the InChIKey of 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal?
The InChIKey is QBNIVIWFJORXPZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H18O3S/c16-10-5-4-8-15(17-11-12-18-15)9-13-19-14-6-2-1-3-7-14/h1-3,6-7,9-10,13H,4-5,8,11-12H2/b13-9+.
What are the key properties of 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal?
4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal has a molecular weight of 278.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butanal is sourced from PubChem (CID 14616955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).