3-(4-methylphenyl)sulfanylbutanal

C11H14OS — CID 10932332

IUPAC3-(4-methylphenyl)sulfanylbutanal
SMILESCc1ccc(SC(C)CC=O)cc1
InChIInChI=1S/C11H14OS/c1-9-3-5-11(6-4-9)13-10(2)7-8-12/h3-6,8,10H,7H2,1-2H3
InChIKeyMESNAWGREXEPCE-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.06
Rot. Bonds4

About 3-(4-methylphenyl)sulfanylbutanal

3-(4-methylphenyl)sulfanylbutanal (PubChem CID 10932332) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanylbutanal.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanylbutanal
PubChem CID10932332
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name3-(4-methylphenyl)sulfanylbutanal
SMILESCc1ccc(SC(C)CC=O)cc1
InChIInChI=1S/C11H14OS/c1-9-3-5-11(6-4-9)13-10(2)7-8-12/h3-6,8,10H,7H2,1-2H3
InChIKeyMESNAWGREXEPCE-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.06
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-(4-methylphenyl)sulfanylbutanal?
The IUPAC name of 3-(4-methylphenyl)sulfanylbutanal (CID 10932332) is 3-(4-methylphenyl)sulfanylbutanal.
What is the SMILES notation for 3-(4-methylphenyl)sulfanylbutanal?
The canonical SMILES for 3-(4-methylphenyl)sulfanylbutanal is Cc1ccc(SC(C)CC=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanylbutanal?
The InChIKey is MESNAWGREXEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-9-3-5-11(6-4-9)13-10(2)7-8-12/h3-6,8,10H,7H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)sulfanylbutanal?
3-(4-methylphenyl)sulfanylbutanal has a molecular weight of 194.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanylbutanal is sourced from PubChem (CID 10932332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).