3,4-ditert-butylbenzenethiol

C14H22S — CID 69269154

IUPAC3,4-ditert-butylbenzenethiol
SMILESCC(C)(C)c1ccc(S)cc1C(C)(C)C
InChIInChI=1S/C14H22S/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6/h7-9,15H,1-6H3
InChIKeyYHDXJEFUVVIDKP-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.57
Rot. Bonds

About 3,4-ditert-butylbenzenethiol

3,4-ditert-butylbenzenethiol (PubChem CID 69269154) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 3,4-ditert-butylbenzenethiol.

Molecular Properties

Compound Name3,4-ditert-butylbenzenethiol
PubChem CID69269154
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name3,4-ditert-butylbenzenethiol
SMILESCC(C)(C)c1ccc(S)cc1C(C)(C)C
InChIInChI=1S/C14H22S/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6/h7-9,15H,1-6H3
InChIKeyYHDXJEFUVVIDKP-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris(3,4-ditert-butylphenyl)methanol
CID 155667847
4-tert-butyl-2,3-dichlorobenzenethiol
CID 23530910
1,2-ditert-butyl-4-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326757
4-(3,4-ditert-butylphenyl)-2-methylpyridine
CID 122677038
CID 175472927
CID 175472927
2,3-ditert-butylnaphthalene
CID 14173307
1,2-ditert-butyl-4-(trifluoromethoxy)benzene
CID 153490283
bis(3,4-ditert-butylphenyl)-phenylsulfanium
CID 87083589
2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
CID 137142820
2-tert-butyl-6-ethoxy-4-sulfanylphenol
CID 174908633
2,3-ditert-butyltetraphenylene
CID 166497085
tris(1,2-ditert-butylbenzene);methanol
CID 175055057

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butylbenzenethiol?
The IUPAC name of 3,4-ditert-butylbenzenethiol (CID 69269154) is 3,4-ditert-butylbenzenethiol.
What is the SMILES notation for 3,4-ditert-butylbenzenethiol?
The canonical SMILES for 3,4-ditert-butylbenzenethiol is CC(C)(C)c1ccc(S)cc1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butylbenzenethiol?
The InChIKey is YHDXJEFUVVIDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6/h7-9,15H,1-6H3.
What are the key properties of 3,4-ditert-butylbenzenethiol?
3,4-ditert-butylbenzenethiol has a molecular weight of 222.40 g/mol, XLogP of 4.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butylbenzenethiol is sourced from PubChem (CID 69269154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).