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

C11H14O2S — CID 107772118

IUPAC2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
SMILESCC(O)C(C)Sc1ccccc1C=O
InChIInChI=1S/C11H14O2S/c1-8(13)9(2)14-11-6-4-3-5-10(11)7-12/h3-9,13H,1-2H3
InChIKeyLTBLMNAQRDVTCI-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.36
Rot. Bonds4

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

2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde (PubChem CID 107772118) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
PubChem CID107772118
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
SMILESCC(O)C(C)Sc1ccccc1C=O
InChIInChI=1S/C11H14O2S/c1-8(13)9(2)14-11-6-4-3-5-10(11)7-12/h3-9,13H,1-2H3
InChIKeyLTBLMNAQRDVTCI-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.36
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

2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
CID 107772138
(2-formylphenyl) thiocyanate
CID 3613564
2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde
CID 135030717
2-(2,4-dimethylpentan-3-yl)benzaldehyde
CID 21290471
2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 54185176
2-propylsulfanylbenzaldehyde
CID 13357292
2-(trifluoromethylsulfanyl)benzaldehyde
CID 2777842
tert-butyl (2-formylphenyl)sulfanylformate
CID 11020953
2-(2-methoxyphenyl)sulfanylbenzaldehyde
CID 12946428
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde (CID 107772118) is 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde is CC(O)C(C)Sc1ccccc1C=O.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde?
The InChIKey is LTBLMNAQRDVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(13)9(2)14-11-6-4-3-5-10(11)7-12/h3-9,13H,1-2H3.
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde?
2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde has a molecular weight of 210.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 107772118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).