4,4-ditert-butylthiane

C13H26S — CID 22953096

IUPAC4,4-ditert-butylthiane
SMILESCC(C)(C)C1(C(C)(C)C)CCSCC1
InChIInChI=1S/C13H26S/c1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-10H2,1-6H3
InChIKeyBTHRZIQBJAQTMN-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.59
Rot. Bonds

About 4,4-ditert-butylthiane

4,4-ditert-butylthiane (PubChem CID 22953096) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 4,4-ditert-butylthiane.

Molecular Properties

Compound Name4,4-ditert-butylthiane
PubChem CID22953096
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name4,4-ditert-butylthiane
SMILESCC(C)(C)C1(C(C)(C)C)CCSCC1
InChIInChI=1S/C13H26S/c1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-10H2,1-6H3
InChIKeyBTHRZIQBJAQTMN-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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Related Compounds

4-(1,1-difluoroethyl)thian-4-amine
CID 84768507
(4,4-ditert-butylcyclohexyl)phosphane
CID 174901635
4-methylthiane-4-thiol
CID 170105339
2-(1-tert-butylazetidin-3-yl)-7-thia-2-azaspiro[3.5]nonane
CID 170255368
4,4-di(propan-2-yl)thiane
CID 21069098
2-(3-tert-butylthiolan-3-yl)ethanamine
CID 83817750
4-ethyl-4-methylthiane
CID 59452376
3-tert-butyl-3-methylthiane
CID 123315525
1,1-ditert-butyl-4-tert-butylperoxycyclohexane
CID 151316353
ethane;3-methyl-8-thiaspiro[4.5]decane
CID 144515809
4-methylthiane-4-carbonitrile
CID 67344978
2,2-ditert-butylspiro[3.5]nonane
CID 155618656

Frequently Asked Questions

What is the IUPAC name of 4,4-ditert-butylthiane?
The IUPAC name of 4,4-ditert-butylthiane (CID 22953096) is 4,4-ditert-butylthiane.
What is the SMILES notation for 4,4-ditert-butylthiane?
The canonical SMILES for 4,4-ditert-butylthiane is CC(C)(C)C1(C(C)(C)C)CCSCC1.
What is the InChIKey of 4,4-ditert-butylthiane?
The InChIKey is BTHRZIQBJAQTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-10H2,1-6H3.
What are the key properties of 4,4-ditert-butylthiane?
4,4-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 4,4-ditert-butylthiane is sourced from PubChem (CID 22953096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).