4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde

C9H9ClO2S — CID 114863676

IUPAC4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1SCCO
InChIInChI=1S/C9H9ClO2S/c10-8-2-1-7(6-12)9(5-8)13-4-3-11/h1-2,5-6,11H,3-4H2
InChIKeyBJOIEFLAPLPDLH-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.24
Rot. Bonds4

About 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde

4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde (PubChem CID 114863676) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
PubChem CID114863676
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1SCCO
InChIInChI=1S/C9H9ClO2S/c10-8-2-1-7(6-12)9(5-8)13-4-3-11/h1-2,5-6,11H,3-4H2
InChIKeyBJOIEFLAPLPDLH-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
CID 114863763
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
CID 114863755
4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 114863753
2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 54185176
2-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylethanol
CID 114865536
4-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzaldehyde
CID 103290707
5-fluoro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 63802715
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 114863739
5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761231
2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol
CID 114864407

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde?
The IUPAC name of 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde (CID 114863676) is 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde is O=Cc1ccc(Cl)cc1SCCO.
What is the InChIKey of 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde?
The InChIKey is BJOIEFLAPLPDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c10-8-2-1-7(6-12)9(5-8)13-4-3-11/h1-2,5-6,11H,3-4H2.
What are the key properties of 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde?
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde has a molecular weight of 216.69 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde is sourced from PubChem (CID 114863676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).