2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde

C17H16O3S — CID 135030717

IUPAC2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde
SMILESCO/C(O)=C/C(Sc1ccccc1C=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-20-17(19)11-16(13-7-3-2-4-8-13)21-15-10-6-5-9-14(15)12-18/h2-12,16,19H,1H3/b17-11+
InChIKeyJGOKCBMDEAKHSW-GZTJUZNOSA-N
MW300.38 g/mol
LogP4.38
Rot. Bonds6

About 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde

2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde (PubChem CID 135030717) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde
PubChem CID135030717
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde
SMILESCO/C(O)=C/C(Sc1ccccc1C=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-20-17(19)11-16(13-7-3-2-4-8-13)21-15-10-6-5-9-14(15)12-18/h2-12,16,19H,1H3/b17-11+
InChIKeyJGOKCBMDEAKHSW-GZTJUZNOSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
CID 107772118
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 2-(2-formylphenoxy)-2-phenylacetate
CID 87797080
2-(2-methoxyphenyl)sulfanylbenzaldehyde
CID 12946428
2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 54185176
2-propylsulfanylbenzaldehyde
CID 13357292
(E)-1-methoxy-2-(2-methylphenyl)ethenol
CID 135049956
2-methylbenzaldehyde;phenol
CID 88733801
(E)-3-[dimethyl(phenyl)silyl]-1-methoxy-3-phenylprop-1-en-1-ol
CID 15645076
3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048
tert-butyl (2-formylphenyl)sulfanylformate
CID 11020953
5-benzhydryl-2-methoxybenzaldehyde
CID 134942077

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde?
The IUPAC name of 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde (CID 135030717) is 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde is CO/C(O)=C/C(Sc1ccccc1C=O)c1ccccc1.
What is the InChIKey of 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde?
The InChIKey is JGOKCBMDEAKHSW-GZTJUZNOSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-17(19)11-16(13-7-3-2-4-8-13)21-15-10-6-5-9-14(15)12-18/h2-12,16,19H,1H3/b17-11+.
What are the key properties of 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde?
2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde has a molecular weight of 300.38 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde is sourced from PubChem (CID 135030717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).