4-tert-butylsulfanyl-3-methylbenzaldehyde

C12H16OS — CID 63804048

IUPAC4-tert-butylsulfanyl-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1SC(C)(C)C
InChIInChI=1S/C12H16OS/c1-9-7-10(8-13)5-6-11(9)14-12(2,3)4/h5-8H,1-4H3
InChIKeyKWTUCLXXZPEYAW-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.70
Rot. Bonds2

About 4-tert-butylsulfanyl-3-methylbenzaldehyde

4-tert-butylsulfanyl-3-methylbenzaldehyde (PubChem CID 63804048) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-tert-butylsulfanyl-3-methylbenzaldehyde
PubChem CID63804048
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-tert-butylsulfanyl-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1SC(C)(C)C
InChIInChI=1S/C12H16OS/c1-9-7-10(8-13)5-6-11(9)14-12(2,3)4/h5-8H,1-4H3
InChIKeyKWTUCLXXZPEYAW-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butylsulfanyl-3-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde
CID 55238761
4-(3,4-difluorophenyl)sulfanyl-3-methylbenzaldehyde
CID 63802374
3-tert-butyl-4-methylbenzaldehyde
CID 82644204
3-methyl-4-(3-methylphenyl)sulfanylbenzaldehyde
CID 63803402
2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde
CID 135387750
CID 142080212
CID 142080212
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde
CID 55240679
2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
CID 87980759
4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde
CID 157176627
3-methyl-4-(trifluoromethoxy)benzaldehyde
CID 88929764
4-(3,5-difluorophenyl)-3-methylbenzaldehyde
CID 81448215
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-3-methylbenzaldehyde?
The IUPAC name of 4-tert-butylsulfanyl-3-methylbenzaldehyde (CID 63804048) is 4-tert-butylsulfanyl-3-methylbenzaldehyde.
What is the SMILES notation for 4-tert-butylsulfanyl-3-methylbenzaldehyde?
The canonical SMILES for 4-tert-butylsulfanyl-3-methylbenzaldehyde is Cc1cc(C=O)ccc1SC(C)(C)C.
What is the InChIKey of 4-tert-butylsulfanyl-3-methylbenzaldehyde?
The InChIKey is KWTUCLXXZPEYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9-7-10(8-13)5-6-11(9)14-12(2,3)4/h5-8H,1-4H3.
What are the key properties of 4-tert-butylsulfanyl-3-methylbenzaldehyde?
4-tert-butylsulfanyl-3-methylbenzaldehyde has a molecular weight of 208.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-3-methylbenzaldehyde is sourced from PubChem (CID 63804048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).