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

C12H15ClOS — CID 107761206

IUPAC5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde
SMILESCCC(C)CSc1ccc(Cl)cc1C=O
InChIInChI=1S/C12H15ClOS/c1-3-9(2)8-15-12-5-4-11(13)6-10(12)7-14/h4-7,9H,3,8H2,1-2H3
InChIKeyDDERXHOMQZYRMZ-UHFFFAOYSA-N
MW242.77 g/mol
LogP4.29
Rot. Bonds5

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

5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde (PubChem CID 107761206) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde
PubChem CID107761206
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde
SMILESCCC(C)CSc1ccc(Cl)cc1C=O
InChIInChI=1S/C12H15ClOS/c1-3-9(2)8-15-12-5-4-11(13)6-10(12)7-14/h4-7,9H,3,8H2,1-2H3
InChIKeyDDERXHOMQZYRMZ-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

5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761231
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
CID 114863755
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 114863739
5-chloro-2-(4-methylphenyl)sulfanylbenzaldehyde
CID 18668911
4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
CID 114863763
4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 114863753
4-chloro-2-(2-methylpentylsulfanyl)aniline
CID 79528994
[3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752081
4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
CID 114843974
1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752683
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde?
The IUPAC name of 5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde (CID 107761206) is 5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde is CCC(C)CSc1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde?
The InChIKey is DDERXHOMQZYRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-3-9(2)8-15-12-5-4-11(13)6-10(12)7-14/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde?
5-chloro-2-(2-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-(2-methylbutylsulfanyl)benzaldehyde is sourced from PubChem (CID 107761206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).