4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde

C10H11ClO3S — CID 114863763

IUPAC4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1SCC(O)CO
InChIInChI=1S/C10H11ClO3S/c11-8-2-1-7(4-12)10(3-8)15-6-9(14)5-13/h1-4,9,13-14H,5-6H2
InChIKeyQXQBWDGFFFRNCF-UHFFFAOYSA-N
MW246.71 g/mol
LogP1.60
Rot. Bonds5

About 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde

4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde (PubChem CID 114863763) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
PubChem CID114863763
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Name4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1SCC(O)CO
InChIInChI=1S/C10H11ClO3S/c11-8-2-1-7(4-12)10(3-8)15-6-9(14)5-13/h1-4,9,13-14H,5-6H2
InChIKeyQXQBWDGFFFRNCF-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
CID 114863755
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde
CID 79670275
5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid
CID 79682685
4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
4-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzaldehyde
CID 103290707
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide
CID 79683366
4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 114863753
4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde
CID 79671691
6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile
CID 97157982

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde?
The IUPAC name of 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde (CID 114863763) is 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde is O=Cc1ccc(Cl)cc1SCC(O)CO.
What is the InChIKey of 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde?
The InChIKey is QXQBWDGFFFRNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c11-8-2-1-7(4-12)10(3-8)15-6-9(14)5-13/h1-4,9,13-14H,5-6H2.
What are the key properties of 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde?
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde has a molecular weight of 246.71 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde is sourced from PubChem (CID 114863763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).