2,3-ditert-butylbenzenethiol

C14H22S — CID 22629957

IUPAC2,3-ditert-butylbenzenethiol
SMILESCC(C)(C)c1cccc(S)c1C(C)(C)C
InChIInChI=1S/C14H22S/c1-13(2,3)10-8-7-9-11(15)12(10)14(4,5)6/h7-9,15H,1-6H3
InChIKeyUNHHNSFIQUYOCJ-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.57
Rot. Bonds

About 2,3-ditert-butylbenzenethiol

2,3-ditert-butylbenzenethiol (PubChem CID 22629957) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 2,3-ditert-butylbenzenethiol.

Molecular Properties

Compound Name2,3-ditert-butylbenzenethiol
PubChem CID22629957
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name2,3-ditert-butylbenzenethiol
SMILESCC(C)(C)c1cccc(S)c1C(C)(C)C
InChIInChI=1S/C14H22S/c1-13(2,3)10-8-7-9-11(15)12(10)14(4,5)6/h7-9,15H,1-6H3
InChIKeyUNHHNSFIQUYOCJ-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

2-tert-butylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173024933
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372
2,3-ditert-butyl-6-sulfanylphenol
CID 19391852
2-tert-butyl-6-propan-2-ylbenzenethiol
CID 175036123
bis((2,3-ditert-butylphenyl)phosphane);dichloropalladium
CID 87225466
1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326702
2,3-ditert-butylbenzoic acid
CID 19875149
2-(2,3-ditert-butylphenyl)phenol
CID 19881409
2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride
CID 173469139
1,2-ditert-butyl-3-(4-phenylphenyl)benzene
CID 19802295
CID 175472927
CID 175472927
2-(1-amino-2-methylpropan-2-yl)benzenethiol
CID 70419532

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylbenzenethiol?
The IUPAC name of 2,3-ditert-butylbenzenethiol (CID 22629957) is 2,3-ditert-butylbenzenethiol.
What is the SMILES notation for 2,3-ditert-butylbenzenethiol?
The canonical SMILES for 2,3-ditert-butylbenzenethiol is CC(C)(C)c1cccc(S)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butylbenzenethiol?
The InChIKey is UNHHNSFIQUYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-13(2,3)10-8-7-9-11(15)12(10)14(4,5)6/h7-9,15H,1-6H3.
What are the key properties of 2,3-ditert-butylbenzenethiol?
2,3-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 2,3-ditert-butylbenzenethiol is sourced from PubChem (CID 22629957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).