4-tert-butyl-3,6-dihydro-2H-thiopyran

C9H16S — CID 58166876

IUPAC4-tert-butyl-3,6-dihydro-2H-thiopyran
SMILESCC(C)(C)C1=CCSCC1
InChIInChI=1S/C9H16S/c1-9(2,3)8-4-6-10-7-5-8/h4H,5-7H2,1-3H3
InChIKeyVPHDYLZECSFYQV-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.10
Rot. Bonds

About 4-tert-butyl-3,6-dihydro-2H-thiopyran

4-tert-butyl-3,6-dihydro-2H-thiopyran (PubChem CID 58166876) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 4-tert-butyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name4-tert-butyl-3,6-dihydro-2H-thiopyran
PubChem CID58166876
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name4-tert-butyl-3,6-dihydro-2H-thiopyran
SMILESCC(C)(C)C1=CCSCC1
InChIInChI=1S/C9H16S/c1-9(2,3)8-4-6-10-7-5-8/h4H,5-7H2,1-3H3
InChIKeyVPHDYLZECSFYQV-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2H-Thiopyran, 3,6-dihydro-2,2,4-trimethyl-
CID 12282559
(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
5-Methyl-2-propyl-3,6-dihydro-2h-thiopyran
CID 129806165
2,7-Di-tert-butylthiepin, 4-methyl-2,3-dihydro-
CID 145336
4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran
CID 13448818
(6-Tert-butyl-3-methyl-2,5-dihydrothiopyran-6-yl)-trimethylsilane
CID 101625291
6-tert-butyl-2,4-dimethyl-2H-thiopyran
CID 121218619
3-Ethylsulfanyl-5,5-dimethylcyclohex-2-ene-1-thione
CID 12447337
3,3,5,6-Tetramethyl-2,4-dihydrothiopyran
CID 18339223
(E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene
CID 20765243

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 4-tert-butyl-3,6-dihydro-2H-thiopyran (CID 58166876) is 4-tert-butyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 4-tert-butyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 4-tert-butyl-3,6-dihydro-2H-thiopyran is CC(C)(C)C1=CCSCC1.
What is the InChIKey of 4-tert-butyl-3,6-dihydro-2H-thiopyran?
The InChIKey is VPHDYLZECSFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-9(2,3)8-4-6-10-7-5-8/h4H,5-7H2,1-3H3.
What are the key properties of 4-tert-butyl-3,6-dihydro-2H-thiopyran?
4-tert-butyl-3,6-dihydro-2H-thiopyran has a molecular weight of 156.29 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 58166876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).