2,4-ditert-butylthiane

C13H26S — CID 158872945

IUPAC2,4-ditert-butylthiane
SMILESCC(C)(C)C1CCSC(C(C)(C)C)C1
InChIInChI=1S/C13H26S/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyVSGYCMFCVXNTAR-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.59
Rot. Bonds

About 2,4-ditert-butylthiane

2,4-ditert-butylthiane (PubChem CID 158872945) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 2,4-ditert-butylthiane.

Molecular Properties

Compound Name2,4-ditert-butylthiane
PubChem CID158872945
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name2,4-ditert-butylthiane
SMILESCC(C)(C)C1CCSC(C(C)(C)C)C1
InChIInChI=1S/C13H26S/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyVSGYCMFCVXNTAR-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

1,3-ditert-butylcyclopentane;ethane
CID 161179598
1,3-ditert-butylcyclohexane;sulfane
CID 159387743
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
5-tert-butylbicyclo[2.1.1]hexane
CID 140587712
trans-(1R,2R)-4-tert-butyl-2-fluorocyclohexan-1-ol
CID 130452306
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
(3R,5R)-3,5-ditert-butylthiane
CID 71394451
(3S,5R)-3,5-ditert-butylthiane
CID 71358564
3-tert-butylbicyclo[3.2.1]octane
CID 21352039
3-tert-butylthiane
CID 89424239
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
1-tert-butyl-3-chlorocyclohexane
CID 13263671

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butylthiane?
The IUPAC name of 2,4-ditert-butylthiane (CID 158872945) is 2,4-ditert-butylthiane.
What is the SMILES notation for 2,4-ditert-butylthiane?
The canonical SMILES for 2,4-ditert-butylthiane is CC(C)(C)C1CCSC(C(C)(C)C)C1.
What is the InChIKey of 2,4-ditert-butylthiane?
The InChIKey is VSGYCMFCVXNTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 2,4-ditert-butylthiane?
2,4-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 2,4-ditert-butylthiane is sourced from PubChem (CID 158872945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).