3-(4-chloro-2-methylphenyl)sulfanylpropanal

C10H11ClOS — CID 129042872

IUPAC3-(4-chloro-2-methylphenyl)sulfanylpropanal
SMILESCc1cc(Cl)ccc1SCCC=O
InChIInChI=1S/C10H11ClOS/c1-8-7-9(11)3-4-10(8)13-6-2-5-12/h3-5,7H,2,6H2,1H3
InChIKeyIMLOUFAXAYFIOF-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.33
Rot. Bonds4

About 3-(4-chloro-2-methylphenyl)sulfanylpropanal

3-(4-chloro-2-methylphenyl)sulfanylpropanal (PubChem CID 129042872) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)sulfanylpropanal.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)sulfanylpropanal
PubChem CID129042872
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name3-(4-chloro-2-methylphenyl)sulfanylpropanal
SMILESCc1cc(Cl)ccc1SCCC=O
InChIInChI=1S/C10H11ClOS/c1-8-7-9(11)3-4-10(8)13-6-2-5-12/h3-5,7H,2,6H2,1H3
InChIKeyIMLOUFAXAYFIOF-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methylphenyl)sulfanylbutanal
CID 129042799
5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761231
4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
4-chloro-1-(4-chlorophenyl)sulfanyl-2-methylbenzene
CID 14223180
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 114863753
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 114863739
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
3-(2,4-dichlorophenyl)propanal;ethane
CID 143735610
4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde
CID 55238761
ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574
3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
CID 89113323

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)sulfanylpropanal?
The IUPAC name of 3-(4-chloro-2-methylphenyl)sulfanylpropanal (CID 129042872) is 3-(4-chloro-2-methylphenyl)sulfanylpropanal.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)sulfanylpropanal?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)sulfanylpropanal is Cc1cc(Cl)ccc1SCCC=O.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)sulfanylpropanal?
The InChIKey is IMLOUFAXAYFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-8-7-9(11)3-4-10(8)13-6-2-5-12/h3-5,7H,2,6H2,1H3.
What are the key properties of 3-(4-chloro-2-methylphenyl)sulfanylpropanal?
3-(4-chloro-2-methylphenyl)sulfanylpropanal has a molecular weight of 214.72 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)sulfanylpropanal is sourced from PubChem (CID 129042872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).