3-[(S)-2-methylpropylsulfinyl]benzaldehyde

C11H14O2S — CID 125464974

IUPAC3-[(S)-2-methylpropylsulfinyl]benzaldehyde
SMILESCC(C)C[S@](=O)c1cccc(C=O)c1
InChIInChI=1S/C11H14O2S/c1-9(2)8-14(13)11-5-3-4-10(6-11)7-12/h3-7,9H,8H2,1-2H3/t14-/m0/s1
InChIKeyXPIRJDCBAJLGPK-AWEZNQCLSA-N
MW210.30 g/mol
LogP2.26
Rot. Bonds4

About 3-[(S)-2-methylpropylsulfinyl]benzaldehyde

3-[(S)-2-methylpropylsulfinyl]benzaldehyde (PubChem CID 125464974) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-[(S)-2-methylpropylsulfinyl]benzaldehyde.

Molecular Properties

Compound Name3-[(S)-2-methylpropylsulfinyl]benzaldehyde
PubChem CID125464974
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-[(S)-2-methylpropylsulfinyl]benzaldehyde
SMILESCC(C)C[S@](=O)c1cccc(C=O)c1
InChIInChI=1S/C11H14O2S/c1-9(2)8-14(13)11-5-3-4-10(6-11)7-12/h3-7,9H,8H2,1-2H3/t14-/m0/s1
InChIKeyXPIRJDCBAJLGPK-AWEZNQCLSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-2-methylpropylsulfinyl]benzaldehyde?
The IUPAC name of 3-[(S)-2-methylpropylsulfinyl]benzaldehyde (CID 125464974) is 3-[(S)-2-methylpropylsulfinyl]benzaldehyde.
What is the SMILES notation for 3-[(S)-2-methylpropylsulfinyl]benzaldehyde?
The canonical SMILES for 3-[(S)-2-methylpropylsulfinyl]benzaldehyde is CC(C)C[S@](=O)c1cccc(C=O)c1.
What is the InChIKey of 3-[(S)-2-methylpropylsulfinyl]benzaldehyde?
The InChIKey is XPIRJDCBAJLGPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9(2)8-14(13)11-5-3-4-10(6-11)7-12/h3-7,9H,8H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[(S)-2-methylpropylsulfinyl]benzaldehyde?
3-[(S)-2-methylpropylsulfinyl]benzaldehyde has a molecular weight of 210.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-2-methylpropylsulfinyl]benzaldehyde is sourced from PubChem (CID 125464974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).