2-chloro-3-methylsulfanylbenzaldehyde

C8H7ClOS — CID 131318711

IUPAC2-chloro-3-methylsulfanylbenzaldehyde
SMILESCSc1cccc(C=O)c1Cl
InChIInChI=1S/C8H7ClOS/c1-11-7-4-2-3-6(5-10)8(7)9/h2-5H,1H3
InChIKeyLRKQJVZEFPWCEH-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.87
Rot. Bonds2

About 2-chloro-3-methylsulfanylbenzaldehyde

2-chloro-3-methylsulfanylbenzaldehyde (PubChem CID 131318711) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is 2-chloro-3-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-3-methylsulfanylbenzaldehyde
PubChem CID131318711
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name2-chloro-3-methylsulfanylbenzaldehyde
SMILESCSc1cccc(C=O)c1Cl
InChIInChI=1S/C8H7ClOS/c1-11-7-4-2-3-6(5-10)8(7)9/h2-5H,1H3
InChIKeyLRKQJVZEFPWCEH-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
CID 146035038
2,3-dichlorobenzaldehyde;methanol
CID 162040206
2-chloro-3-[1-(dimethylamino)ethenyl]benzaldehyde
CID 174675002
2-chloro-3-fluoroterephthalaldehyde
CID 87294341
2-chloro-3-(2-methoxyphenyl)benzaldehyde
CID 175756808
2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)benzaldehyde
CID 134620169
2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde
CID 157268238
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzaldehyde
CID 102926074
(2-chloro-6-methylsulfanylphenyl)boronic acid
CID 151722806
(3-chloro-2-fluoro-4-formylphenyl)boronic acid
CID 164891758
4-methylsulfanylpyridine-3-carbaldehyde
CID 12956352
2,3-dimethylbenzaldehyde;hydrazine
CID 158628869

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylsulfanylbenzaldehyde?
The IUPAC name of 2-chloro-3-methylsulfanylbenzaldehyde (CID 131318711) is 2-chloro-3-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-chloro-3-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-chloro-3-methylsulfanylbenzaldehyde is CSc1cccc(C=O)c1Cl.
What is the InChIKey of 2-chloro-3-methylsulfanylbenzaldehyde?
The InChIKey is LRKQJVZEFPWCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c1-11-7-4-2-3-6(5-10)8(7)9/h2-5H,1H3.
What are the key properties of 2-chloro-3-methylsulfanylbenzaldehyde?
2-chloro-3-methylsulfanylbenzaldehyde has a molecular weight of 186.66 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylsulfanylbenzaldehyde is sourced from PubChem (CID 131318711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).