2,6-dichloro-4-methylsulfanylbenzaldehyde

C8H6Cl2OS — CID 87864028

IUPAC2,6-dichloro-4-methylsulfanylbenzaldehyde
SMILESCSc1cc(Cl)c(C=O)c(Cl)c1
InChIInChI=1S/C8H6Cl2OS/c1-12-5-2-7(9)6(4-11)8(10)3-5/h2-4H,1H3
InChIKeyXLHQQQHYKGOWAZ-UHFFFAOYSA-N
MW221.11 g/mol
LogP3.53
Rot. Bonds2

About 2,6-dichloro-4-methylsulfanylbenzaldehyde

2,6-dichloro-4-methylsulfanylbenzaldehyde (PubChem CID 87864028) has the molecular formula C8H6Cl2OS and a molecular weight of 221.11 g/mol. Its IUPAC name is 2,6-dichloro-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2,6-dichloro-4-methylsulfanylbenzaldehyde
PubChem CID87864028
Molecular FormulaC8H6Cl2OS
Molecular Weight221.11 g/mol
Exact Mass219.95
IUPAC Name2,6-dichloro-4-methylsulfanylbenzaldehyde
SMILESCSc1cc(Cl)c(C=O)c(Cl)c1
InChIInChI=1S/C8H6Cl2OS/c1-12-5-2-7(9)6(4-11)8(10)3-5/h2-4H,1H3
InChIKeyXLHQQQHYKGOWAZ-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 53.53
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

7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130956451
5-methylsulfanylbenzene-1,3-dicarbaldehyde
CID 88958791
2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde
CID 87174246
2-chloro-6-fluoro-4-methylbenzaldehyde
CID 90021510
2-chloro-1-iodo-4-methylsulfanylbenzene
CID 67280544
2-chloro-4,6-difluorobenzaldehyde
CID 88504235
2,6-dichlorobenzaldehyde;ethane
CID 90823593
6-chloro-2-fluoro-3-methylsulfanylbenzaldehyde
CID 164891692
6-chloro-3-hydroxy-2-methylsulfanylbenzaldehyde
CID 105454924
2-chloro-4-(dimethylamino)-6-fluorobenzaldehyde
CID 170904047
4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde
CID 4564550
3-chloro-5-fluoro-2,6-dimethylbenzaldehyde
CID 84732821

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methylsulfanylbenzaldehyde?
The IUPAC name of 2,6-dichloro-4-methylsulfanylbenzaldehyde (CID 87864028) is 2,6-dichloro-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2,6-dichloro-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 2,6-dichloro-4-methylsulfanylbenzaldehyde is CSc1cc(Cl)c(C=O)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-methylsulfanylbenzaldehyde?
The InChIKey is XLHQQQHYKGOWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2OS/c1-12-5-2-7(9)6(4-11)8(10)3-5/h2-4H,1H3.
What are the key properties of 2,6-dichloro-4-methylsulfanylbenzaldehyde?
2,6-dichloro-4-methylsulfanylbenzaldehyde has a molecular weight of 221.11 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 87864028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).