2-chloro-4-methylsulfanylbenzaldehyde

C8H7ClOS — CID 19931790

IUPAC2-chloro-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)c(Cl)c1
InChIInChI=1S/C8H7ClOS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKeyCBUHPENNUNRKPJ-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.87
Rot. Bonds2

About 2-chloro-4-methylsulfanylbenzaldehyde

2-chloro-4-methylsulfanylbenzaldehyde (PubChem CID 19931790) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is 2-chloro-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-4-methylsulfanylbenzaldehyde
PubChem CID19931790
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name2-chloro-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)c(Cl)c1
InChIInChI=1S/C8H7ClOS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKeyCBUHPENNUNRKPJ-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfanylbenzaldehyde?
The IUPAC name of 2-chloro-4-methylsulfanylbenzaldehyde (CID 19931790) is 2-chloro-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-chloro-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-chloro-4-methylsulfanylbenzaldehyde is CSc1ccc(C=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylsulfanylbenzaldehyde?
The InChIKey is CBUHPENNUNRKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3.
What are the key properties of 2-chloro-4-methylsulfanylbenzaldehyde?
2-chloro-4-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-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 19931790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).