2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one

C18H16O3S — CID 134958564

IUPAC2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one
SMILESC=CCC(Sc1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C18H16O3S/c1-2-6-17(18(19)13-7-4-3-5-8-13)22-14-9-10-15-16(11-14)21-12-20-15/h2-5,7-11,17H,1,6,12H2
InChIKeyAHNSQNWOWMCITH-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.34
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one

2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one (PubChem CID 134958564) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one
PubChem CID134958564
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one
SMILESC=CCC(Sc1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C18H16O3S/c1-2-6-17(18(19)13-7-4-3-5-8-13)22-14-9-10-15-16(11-14)21-12-20-15/h2-5,7-11,17H,1,6,12H2
InChIKeyAHNSQNWOWMCITH-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid
CID 101418699
methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate
CID 117035578
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
CID 100985395
5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole
CID 90886138
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
CID 21408356
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 2496961
3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
CID 118186733

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one (CID 134958564) is 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one is C=CCC(Sc1ccc2c(c1)OCO2)C(=O)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one?
The InChIKey is AHNSQNWOWMCITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-2-6-17(18(19)13-7-4-3-5-8-13)22-14-9-10-15-16(11-14)21-12-20-15/h2-5,7-11,17H,1,6,12H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one?
2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one has a molecular weight of 312.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one is sourced from PubChem (CID 134958564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).