2,6-ditert-butyl-2H-thiopyran

C13H22S — CID 12513623

IUPAC2,6-ditert-butyl-2H-thiopyran
SMILESCC(C)(C)C1=CC=CC(C(C)(C)C)S1
InChIInChI=1S/C13H22S/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-10H,1-6H3
InChIKeyCZZIUJVSKZDAMV-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.63
Rot. Bonds

About 2,6-ditert-butyl-2H-thiopyran

2,6-ditert-butyl-2H-thiopyran (PubChem CID 12513623) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2,6-ditert-butyl-2H-thiopyran.

Molecular Properties

Compound Name2,6-ditert-butyl-2H-thiopyran
PubChem CID12513623
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2,6-ditert-butyl-2H-thiopyran
SMILESCC(C)(C)C1=CC=CC(C(C)(C)C)S1
InChIInChI=1S/C13H22S/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-10H,1-6H3
InChIKeyCZZIUJVSKZDAMV-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene
CID 139323820
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
2-tert-Butyl-2H-thiopyran
CID 12427625
(4Z)-7,7-dimethyl-2,3,6,8-tetrahydrothiocine
CID 21587557
4,6-Ditert-butylthiopyran-2-thione
CID 14024944
(5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363517
(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363518
1,3,5-Trimethyl-6-methylidene-5-[(methylsulfanyl)methyl]cyclohexa-1,3-diene
CID 71357380
2,6-Bis-t-butylthiepin
CID 129719197
4-ethenyl-2-methyl-3,6-dihydro-2H-thiopyran
CID 134945502
[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol
CID 53249512

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-2H-thiopyran?
The IUPAC name of 2,6-ditert-butyl-2H-thiopyran (CID 12513623) is 2,6-ditert-butyl-2H-thiopyran.
What is the SMILES notation for 2,6-ditert-butyl-2H-thiopyran?
The canonical SMILES for 2,6-ditert-butyl-2H-thiopyran is CC(C)(C)C1=CC=CC(C(C)(C)C)S1.
What is the InChIKey of 2,6-ditert-butyl-2H-thiopyran?
The InChIKey is CZZIUJVSKZDAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-10H,1-6H3.
What are the key properties of 2,6-ditert-butyl-2H-thiopyran?
2,6-ditert-butyl-2H-thiopyran has a molecular weight of 210.39 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-2H-thiopyran is sourced from PubChem (CID 12513623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).