6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde

C13H18OS — CID 88922269

IUPAC6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde
SMILESCc1cc(C(C)(C)C)c(C=O)c(C)c1S
InChIInChI=1S/C13H18OS/c1-8-6-11(13(3,4)5)10(7-14)9(2)12(8)15/h6-7,15H,1-5H3
InChIKeyBHDFNAYGTYBHAF-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.70
Rot. Bonds1

About 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde

6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde (PubChem CID 88922269) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde.

Molecular Properties

Compound Name6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde
PubChem CID88922269
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde
SMILESCc1cc(C(C)(C)C)c(C=O)c(C)c1S
InChIInChI=1S/C13H18OS/c1-8-6-11(13(3,4)5)10(7-14)9(2)12(8)15/h6-7,15H,1-5H3
InChIKeyBHDFNAYGTYBHAF-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde?
The IUPAC name of 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde (CID 88922269) is 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde.
What is the SMILES notation for 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde?
The canonical SMILES for 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde is Cc1cc(C(C)(C)C)c(C=O)c(C)c1S.
What is the InChIKey of 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde?
The InChIKey is BHDFNAYGTYBHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-8-6-11(13(3,4)5)10(7-14)9(2)12(8)15/h6-7,15H,1-5H3.
What are the key properties of 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde?
6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde has a molecular weight of 222.35 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde is sourced from PubChem (CID 88922269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).