4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde

C12H14O3S — CID 170478897

IUPAC4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
SMILESCOc1cc(C=O)c(C=CCCS)cc1O
InChIInChI=1S/C12H14O3S/c1-15-12-7-10(8-13)9(6-11(12)14)4-2-3-5-16/h2,4,6-8,14,16H,3,5H2,1H3
InChIKeyGZNIFZSHRXVUMD-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.55
Rot. Bonds5

About 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde

4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde (PubChem CID 170478897) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
PubChem CID170478897
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
SMILESCOc1cc(C=O)c(C=CCCS)cc1O
InChIInChI=1S/C12H14O3S/c1-15-12-7-10(8-13)9(6-11(12)14)4-2-3-5-16/h2,4,6-8,14,16H,3,5H2,1H3
InChIKeyGZNIFZSHRXVUMD-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496309
2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170800253
5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
CID 90730057
4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
CID 170798764
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol
CID 170478636
4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478224
3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478901
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde?
The IUPAC name of 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde (CID 170478897) is 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde.
What is the SMILES notation for 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde?
The canonical SMILES for 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde is COc1cc(C=O)c(C=CCCS)cc1O.
What is the InChIKey of 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde?
The InChIKey is GZNIFZSHRXVUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-15-12-7-10(8-13)9(6-11(12)14)4-2-3-5-16/h2,4,6-8,14,16H,3,5H2,1H3.
What are the key properties of 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde?
4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde has a molecular weight of 238.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde is sourced from PubChem (CID 170478897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).