2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde

C11H13ClO2S — CID 107772138

IUPAC2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
SMILESCC(O)C(C)Sc1cccc(Cl)c1C=O
InChIInChI=1S/C11H13ClO2S/c1-7(14)8(2)15-11-5-3-4-10(12)9(11)6-13/h3-8,14H,1-2H3
InChIKeySAHPZGMKUGPELB-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde

2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde (PubChem CID 107772138) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
PubChem CID107772138
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
SMILESCC(O)C(C)Sc1cccc(Cl)c1C=O
InChIInChI=1S/C11H13ClO2S/c1-7(14)8(2)15-11-5-3-4-10(12)9(11)6-13/h3-8,14H,1-2H3
InChIKeySAHPZGMKUGPELB-UHFFFAOYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde?
The IUPAC name of 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde (CID 107772138) is 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde is CC(O)C(C)Sc1cccc(Cl)c1C=O.
What is the InChIKey of 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde?
The InChIKey is SAHPZGMKUGPELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-7(14)8(2)15-11-5-3-4-10(12)9(11)6-13/h3-8,14H,1-2H3.
What are the key properties of 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde?
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde has a molecular weight of 244.74 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 107772138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).