2-tert-butyl-4,5-dimethylbenzenethiol

C12H18S — CID 69417288

IUPAC2-tert-butyl-4,5-dimethylbenzenethiol
SMILESCc1cc(S)c(C(C)(C)C)cc1C
InChIInChI=1S/C12H18S/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7,13H,1-5H3
InChIKeyOABJUQMDEXNDNE-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.89
Rot. Bonds

About 2-tert-butyl-4,5-dimethylbenzenethiol

2-tert-butyl-4,5-dimethylbenzenethiol (PubChem CID 69417288) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dimethylbenzenethiol.

Molecular Properties

Compound Name2-tert-butyl-4,5-dimethylbenzenethiol
PubChem CID69417288
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name2-tert-butyl-4,5-dimethylbenzenethiol
SMILESCc1cc(S)c(C(C)(C)C)cc1C
InChIInChI=1S/C12H18S/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7,13H,1-5H3
InChIKeyOABJUQMDEXNDNE-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4,5-dimethylbenzenethiol 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

2,6-ditert-butyl-3,4-dimethylbenzenethiol
CID 87823915
1-bromo-2-tert-butyl-4,5-dimethylbenzene
CID 23588940
sodium 2,4,5-trimethylbenzenethiol
CID 22351999
1,2-ditert-butyl-4-methoxy-5-methylbenzene
CID 90688741
1-tert-butyl-4-methoxy-2,5-dimethylbenzene
CID 23345325
1,2,4-trimethyl-5-[2-(2,4,5-trimethylphenyl)propan-2-yl]benzene
CID 21350453
6-tert-butyl-2,4-dimethyl-3-sulfanylbenzaldehyde
CID 88922269
CID 15962849
CID 15962849
1-tert-butyl-4-fluoro-2,5-dimethylbenzene
CID 58173964
2-bromo-4,5-dimethylbenzenethiol
CID 50999475
2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid
CID 19990089
2,4-ditert-butyl-1,6,7-trimethylnaphthalene
CID 171579051

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-dimethylbenzenethiol?
The IUPAC name of 2-tert-butyl-4,5-dimethylbenzenethiol (CID 69417288) is 2-tert-butyl-4,5-dimethylbenzenethiol.
What is the SMILES notation for 2-tert-butyl-4,5-dimethylbenzenethiol?
The canonical SMILES for 2-tert-butyl-4,5-dimethylbenzenethiol is Cc1cc(S)c(C(C)(C)C)cc1C.
What is the InChIKey of 2-tert-butyl-4,5-dimethylbenzenethiol?
The InChIKey is OABJUQMDEXNDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7,13H,1-5H3.
What are the key properties of 2-tert-butyl-4,5-dimethylbenzenethiol?
2-tert-butyl-4,5-dimethylbenzenethiol has a molecular weight of 194.34 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-dimethylbenzenethiol is sourced from PubChem (CID 69417288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).