4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde

C10H11ClO2S — CID 114863759

IUPAC4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1SCCCO
InChIInChI=1S/C10H11ClO2S/c11-9-3-2-8(7-13)10(6-9)14-5-1-4-12/h2-3,6-7,12H,1,4-5H2
InChIKeyMDAQBHUVTGFDOH-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.63
Rot. Bonds5

About 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde

4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde (PubChem CID 114863759) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
PubChem CID114863759
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1SCCCO
InChIInChI=1S/C10H11ClO2S/c11-9-3-2-8(7-13)10(6-9)14-5-1-4-12/h2-3,6-7,12H,1,4-5H2
InChIKeyMDAQBHUVTGFDOH-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
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
4-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzaldehyde
CID 103290707
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 114863739
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114864996
2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 54185176
5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761231

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde?
The IUPAC name of 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde (CID 114863759) is 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde is O=Cc1ccc(Cl)cc1SCCCO.
What is the InChIKey of 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde?
The InChIKey is MDAQBHUVTGFDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c11-9-3-2-8(7-13)10(6-9)14-5-1-4-12/h2-3,6-7,12H,1,4-5H2.
What are the key properties of 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde?
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde has a molecular weight of 230.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde is sourced from PubChem (CID 114863759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).