4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde

C11H12O2S — CID 169455417

IUPAC4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
SMILESCOc1ccc(C=O)c(C=CCS)c1
InChIInChI=1S/C11H12O2S/c1-13-11-5-4-10(8-12)9(7-11)3-2-6-14/h2-5,7-8,14H,6H2,1H3
InChIKeyGKAQYEOGOQUTNQ-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.45
Rot. Bonds4

About 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde

4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde (PubChem CID 169455417) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
PubChem CID169455417
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
SMILESCOc1ccc(C=O)c(C=CCS)c1
InChIInChI=1S/C11H12O2S/c1-13-11-5-4-10(8-12)9(7-11)3-2-6-14/h2-5,7-8,14H,6H2,1H3
InChIKeyGKAQYEOGOQUTNQ-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
CID 172555495
3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol
CID 169456488
2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde
CID 169455997
N-[3-(2-formyl-4-methoxyphenyl)prop-2-enyl]acetamide
CID 169465711
2-(fluoromethyl)-4-methoxybenzaldehyde
CID 141044211
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
CID 50922958
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
3-(2-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481996
(2-formyl-5-methoxyphenyl)-methylborinic acid
CID 58916121
(2-formyl-5-methoxyphenyl)-trimethylazanium
CID 57461915

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde?
The IUPAC name of 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde (CID 169455417) is 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde.
What is the SMILES notation for 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde?
The canonical SMILES for 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde is COc1ccc(C=O)c(C=CCS)c1.
What is the InChIKey of 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde?
The InChIKey is GKAQYEOGOQUTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-13-11-5-4-10(8-12)9(7-11)3-2-6-14/h2-5,7-8,14H,6H2,1H3.
What are the key properties of 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde?
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde has a molecular weight of 208.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde is sourced from PubChem (CID 169455417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).