4,6-ditert-butylthiopyran-2-thione

C13H20S2 — CID 14024944

IUPAC4,6-ditert-butylthiopyran-2-thione
SMILESCC(C)(C)c1cc(C(C)(C)C)sc(=S)c1
InChIInChI=1S/C13H20S2/c1-12(2,3)9-7-10(13(4,5)6)15-11(14)8-9/h7-8H,1-6H3
InChIKeyWEQRKDSTGBIDBN-UHFFFAOYSA-N
MW240.44 g/mol
LogP5.07
Rot. Bonds

About 4,6-ditert-butylthiopyran-2-thione

4,6-ditert-butylthiopyran-2-thione (PubChem CID 14024944) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 4,6-ditert-butylthiopyran-2-thione.

Molecular Properties

Compound Name4,6-ditert-butylthiopyran-2-thione
PubChem CID14024944
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name4,6-ditert-butylthiopyran-2-thione
SMILESCC(C)(C)c1cc(C(C)(C)C)sc(=S)c1
InChIInChI=1S/C13H20S2/c1-12(2,3)9-7-10(13(4,5)6)15-11(14)8-9/h7-8H,1-6H3
InChIKeyWEQRKDSTGBIDBN-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
3,5-Ditert-butyl-2,7-dihydrothiepine
CID 11746289
6-Tert-butyl-2,2,4-trimethylthiopyran
CID 85648434
2,6-ditert-butyl-4-methyl-2H-thiopyran
CID 70139861
2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran
CID 70544308
2,6-ditert-butyl-4-[(2,6-ditert-butyl-2H-thiopyran-4-yl)methylidene]thiopyran
CID 70550395
2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran
CID 70558110
(3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol
CID 88569386
1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene
CID 89284117
2-Tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium
CID 90962471
1,4-Ditert-butylthiopyran
CID 123141820
2-Tert-butylsulfanyl-6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 123259234

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butylthiopyran-2-thione?
The IUPAC name of 4,6-ditert-butylthiopyran-2-thione (CID 14024944) is 4,6-ditert-butylthiopyran-2-thione.
What is the SMILES notation for 4,6-ditert-butylthiopyran-2-thione?
The canonical SMILES for 4,6-ditert-butylthiopyran-2-thione is CC(C)(C)c1cc(C(C)(C)C)sc(=S)c1.
What is the InChIKey of 4,6-ditert-butylthiopyran-2-thione?
The InChIKey is WEQRKDSTGBIDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-12(2,3)9-7-10(13(4,5)6)15-11(14)8-9/h7-8H,1-6H3.
What are the key properties of 4,6-ditert-butylthiopyran-2-thione?
4,6-ditert-butylthiopyran-2-thione has a molecular weight of 240.44 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butylthiopyran-2-thione is sourced from PubChem (CID 14024944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).