3,5-ditert-butylbenzene-1,2-dithiol

C14H22S2 — CID 71334813

IUPAC3,5-ditert-butylbenzene-1,2-dithiol
SMILESCC(C)(C)c1cc(S)c(S)c(C(C)(C)C)c1
InChIInChI=1S/C14H22S2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
InChIKeyMRFZCVJSHKARDG-UHFFFAOYSA-N
MW254.46 g/mol
LogP4.86
Rot. Bonds

About 3,5-ditert-butylbenzene-1,2-dithiol

3,5-ditert-butylbenzene-1,2-dithiol (PubChem CID 71334813) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 3,5-ditert-butylbenzene-1,2-dithiol.

Molecular Properties

Compound Name3,5-ditert-butylbenzene-1,2-dithiol
PubChem CID71334813
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name3,5-ditert-butylbenzene-1,2-dithiol
SMILESCC(C)(C)c1cc(S)c(S)c(C(C)(C)C)c1
InChIInChI=1S/C14H22S2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
InChIKeyMRFZCVJSHKARDG-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylbenzene-1,2-dithiol?
The IUPAC name of 3,5-ditert-butylbenzene-1,2-dithiol (CID 71334813) is 3,5-ditert-butylbenzene-1,2-dithiol.
What is the SMILES notation for 3,5-ditert-butylbenzene-1,2-dithiol?
The canonical SMILES for 3,5-ditert-butylbenzene-1,2-dithiol is CC(C)(C)c1cc(S)c(S)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butylbenzene-1,2-dithiol?
The InChIKey is MRFZCVJSHKARDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3.
What are the key properties of 3,5-ditert-butylbenzene-1,2-dithiol?
3,5-ditert-butylbenzene-1,2-dithiol has a molecular weight of 254.46 g/mol, XLogP of 4.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylbenzene-1,2-dithiol is sourced from PubChem (CID 71334813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).