3-tert-butylsulfanylbenzaldehyde

C11H14OS — CID 86230919

IUPAC3-tert-butylsulfanylbenzaldehyde
SMILESCC(C)(C)Sc1cccc(C=O)c1
InChIInChI=1S/C11H14OS/c1-11(2,3)13-10-6-4-5-9(7-10)8-12/h4-8H,1-3H3
InChIKeyZUSCDWPCCQCTQZ-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.39
Rot. Bonds2

About 3-tert-butylsulfanylbenzaldehyde

3-tert-butylsulfanylbenzaldehyde (PubChem CID 86230919) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-tert-butylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-tert-butylsulfanylbenzaldehyde
PubChem CID86230919
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name3-tert-butylsulfanylbenzaldehyde
SMILESCC(C)(C)Sc1cccc(C=O)c1
InChIInChI=1S/C11H14OS/c1-11(2,3)13-10-6-4-5-9(7-10)8-12/h4-8H,1-3H3
InChIKeyZUSCDWPCCQCTQZ-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.39
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-tert-butylsulfanylbenzaldehyde?
The IUPAC name of 3-tert-butylsulfanylbenzaldehyde (CID 86230919) is 3-tert-butylsulfanylbenzaldehyde.
What is the SMILES notation for 3-tert-butylsulfanylbenzaldehyde?
The canonical SMILES for 3-tert-butylsulfanylbenzaldehyde is CC(C)(C)Sc1cccc(C=O)c1.
What is the InChIKey of 3-tert-butylsulfanylbenzaldehyde?
The InChIKey is ZUSCDWPCCQCTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2,3)13-10-6-4-5-9(7-10)8-12/h4-8H,1-3H3.
What are the key properties of 3-tert-butylsulfanylbenzaldehyde?
3-tert-butylsulfanylbenzaldehyde has a molecular weight of 194.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylbenzaldehyde is sourced from PubChem (CID 86230919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).