3,3-ditert-butylthiane

C13H26S — CID 22953088

IUPAC3,3-ditert-butylthiane
SMILESCC(C)(C)C1(C(C)(C)C)CCCSC1
InChIInChI=1S/C13H26S/c1-11(2,3)13(12(4,5)6)8-7-9-14-10-13/h7-10H2,1-6H3
InChIKeyRMNLNOJRSJFFLK-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.59
Rot. Bonds

About 3,3-ditert-butylthiane

3,3-ditert-butylthiane (PubChem CID 22953088) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 3,3-ditert-butylthiane.

Molecular Properties

Compound Name3,3-ditert-butylthiane
PubChem CID22953088
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name3,3-ditert-butylthiane
SMILESCC(C)(C)C1(C(C)(C)C)CCCSC1
InChIInChI=1S/C13H26S/c1-11(2,3)13(12(4,5)6)8-7-9-14-10-13/h7-10H2,1-6H3
InChIKeyRMNLNOJRSJFFLK-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-ditert-butylthiane?
The IUPAC name of 3,3-ditert-butylthiane (CID 22953088) is 3,3-ditert-butylthiane.
What is the SMILES notation for 3,3-ditert-butylthiane?
The canonical SMILES for 3,3-ditert-butylthiane is CC(C)(C)C1(C(C)(C)C)CCCSC1.
What is the InChIKey of 3,3-ditert-butylthiane?
The InChIKey is RMNLNOJRSJFFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-11(2,3)13(12(4,5)6)8-7-9-14-10-13/h7-10H2,1-6H3.
What are the key properties of 3,3-ditert-butylthiane?
3,3-ditert-butylthiane has a molecular weight of 214.42 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-ditert-butylthiane is sourced from PubChem (CID 22953088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).