5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde

C8H8O3S — CID 90730057

IUPAC5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
SMILESCOc1cc(S)c(C=O)cc1O
InChIInChI=1S/C8H8O3S/c1-11-7-3-8(12)5(4-9)2-6(7)10/h2-4,10,12H,1H3
InChIKeyAOOCJFVOVMUBKQ-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.50
Rot. Bonds2

About 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde

5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde (PubChem CID 90730057) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde.

Molecular Properties

Compound Name5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
PubChem CID90730057
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
SMILESCOc1cc(S)c(C=O)cc1O
InChIInChI=1S/C8H8O3S/c1-11-7-3-8(12)5(4-9)2-6(7)10/h2-4,10,12H,1H3
InChIKeyAOOCJFVOVMUBKQ-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.50
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

2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478897
5-hydroxy-2-(1-hydroxypropan-2-yl)-4-methoxybenzaldehyde
CID 117300229
2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
2-(2-aminopropan-2-yl)-4-hydroxy-5-methoxybenzaldehyde
CID 117298714
5-hydroxy-4-methoxy-2-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170818437
2-(2,6-dimethoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
CID 22633129
4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde
CID 117286677
4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170800253
5-hydroxy-4-methoxy-2-thiophen-2-ylbenzaldehyde
CID 16768819
3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870828
3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117383577

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde?
The IUPAC name of 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde (CID 90730057) is 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde.
What is the SMILES notation for 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde?
The canonical SMILES for 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde is COc1cc(S)c(C=O)cc1O.
What is the InChIKey of 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde?
The InChIKey is AOOCJFVOVMUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-11-7-3-8(12)5(4-9)2-6(7)10/h2-4,10,12H,1H3.
What are the key properties of 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde?
5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde has a molecular weight of 184.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde is sourced from PubChem (CID 90730057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).