4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde

C11H13ClO2S — CID 114863755

IUPAC4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
SMILESCC(CO)CSc1cc(Cl)ccc1C=O
InChIInChI=1S/C11H13ClO2S/c1-8(5-13)7-15-11-4-10(12)3-2-9(11)6-14/h2-4,6,8,13H,5,7H2,1H3
InChIKeyUCBUIQGFVYOJSH-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.87
Rot. Bonds5

About 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde

4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde (PubChem CID 114863755) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
PubChem CID114863755
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
SMILESCC(CO)CSc1cc(Cl)ccc1C=O
InChIInChI=1S/C11H13ClO2S/c1-8(5-13)7-15-11-4-10(12)3-2-9(11)6-14/h2-4,6,8,13H,5,7H2,1H3
InChIKeyUCBUIQGFVYOJSH-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.87
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-(2,3-dihydroxypropylsulfanyl)benzaldehyde
CID 114863763
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 114865683
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
5-chloro-2-(2-methylbutylsulfanyl)benzaldehyde
CID 107761206
4-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzaldehyde
CID 103290707
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 114863753
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 66104275
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde?
The IUPAC name of 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde (CID 114863755) is 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde?
The canonical SMILES for 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde is CC(CO)CSc1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde?
The InChIKey is UCBUIQGFVYOJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-8(5-13)7-15-11-4-10(12)3-2-9(11)6-14/h2-4,6,8,13H,5,7H2,1H3.
What are the key properties of 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde?
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde has a molecular weight of 244.74 g/mol, XLogP of 2.87, 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-hydroxy-2-methylpropyl)sulfanylbenzaldehyde is sourced from PubChem (CID 114863755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).