4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde

C8H7ClO2S — CID 171368183

IUPAC4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde
SMILESCSc1c(Cl)ccc(C=O)c1O
InChIInChI=1S/C8H7ClO2S/c1-12-8-6(9)3-2-5(4-10)7(8)11/h2-4,11H,1H3
InChIKeyDLLRBKGDVZWHTF-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.58
Rot. Bonds2

About 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde

4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde (PubChem CID 171368183) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde
PubChem CID171368183
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Name4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde
SMILESCSc1c(Cl)ccc(C=O)c1O
InChIInChI=1S/C8H7ClO2S/c1-12-8-6(9)3-2-5(4-10)7(8)11/h2-4,11H,1H3
InChIKeyDLLRBKGDVZWHTF-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde
CID 164890843
3-chloro-6-iodo-2-methylsulfanylphenol
CID 171368115
6-chloro-3-hydroxy-2-methylsulfanylbenzaldehyde
CID 105454924
1,4-dichloro-2,3-bis(methylsulfanyl)benzene
CID 129229080
3-hydroxybenzene-1,2,4-tricarbaldehyde
CID 170942140
2-acetyl-4-chloro-3-iodobenzaldehyde
CID 171002089
1,4-dichloro-2-methyl-3-methylsulfanylbenzene
CID 91881184
2,3-dihydroxybenzaldehyde
CID 159243971
(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
CID 66954319
3-(2,4-dichlorophenyl)-4-fluoro-2-hydroxybenzaldehyde
CID 86608680
2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
CID 146035038
2,4-dichloro-3-methylsulfanylbenzoic acid
CID 151077438

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde?
The IUPAC name of 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde (CID 171368183) is 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde.
What is the SMILES notation for 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde?
The canonical SMILES for 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde is CSc1c(Cl)ccc(C=O)c1O.
What is the InChIKey of 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde?
The InChIKey is DLLRBKGDVZWHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c1-12-8-6(9)3-2-5(4-10)7(8)11/h2-4,11H,1H3.
What are the key properties of 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde?
4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde has a molecular weight of 202.66 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde is sourced from PubChem (CID 171368183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).