5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde

C12H15ClOS — CID 107761231

IUPAC5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
SMILESCC(C)CCSc1ccc(Cl)cc1C=O
InChIInChI=1S/C12H15ClOS/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyJIBBPVUBZXOJPG-UHFFFAOYSA-N
MW242.77 g/mol
LogP4.29
Rot. Bonds5

About 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde

5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde (PubChem CID 107761231) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
PubChem CID107761231
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
SMILESCC(C)CCSc1ccc(Cl)cc1C=O
InChIInChI=1S/C12H15ClOS/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyJIBBPVUBZXOJPG-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 54.29
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

4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 114863739
5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde
CID 107761206
4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761228
5-chloro-2-(4-methylphenyl)sulfanylbenzaldehyde
CID 18668911
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107762530
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 114863753
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
3-(4-chloro-2-methylphenyl)sulfanylpropanal
CID 129042872
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde?
The IUPAC name of 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde (CID 107761231) is 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde is CC(C)CCSc1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde?
The InChIKey is JIBBPVUBZXOJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde?
5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde has a molecular weight of 242.77 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde is sourced from PubChem (CID 107761231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).