2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran

C14H24S2 — CID 70544308

IUPAC2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran
SMILESCSC1=CC(C(C)(C)C)SC(C(C)(C)C)=C1
InChIInChI=1S/C14H24S2/c1-13(2,3)11-8-10(15-7)9-12(16-11)14(4,5)6/h8-9,11H,1-7H3
InChIKeyJSKGWBDDKQSCGS-UHFFFAOYSA-N
MW256.48 g/mol
LogP5.32
Rot. Bonds1

About 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran

2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran (PubChem CID 70544308) has the molecular formula C14H24S2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran
PubChem CID70544308
Molecular FormulaC14H24S2
Molecular Weight256.48 g/mol
Exact Mass256.13
IUPAC Name2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran
SMILESCSC1=CC(C(C)(C)C)SC(C(C)(C)C)=C1
InChIInChI=1S/C14H24S2/c1-13(2,3)11-8-10(15-7)9-12(16-11)14(4,5)6/h8-9,11H,1-7H3
InChIKeyJSKGWBDDKQSCGS-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran?
The IUPAC name of 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran (CID 70544308) is 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran.
What is the SMILES notation for 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran?
The canonical SMILES for 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran is CSC1=CC(C(C)(C)C)SC(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran?
The InChIKey is JSKGWBDDKQSCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S2/c1-13(2,3)11-8-10(15-7)9-12(16-11)14(4,5)6/h8-9,11H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran?
2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran has a molecular weight of 256.48 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylsulfanyl-2H-thiopyran is sourced from PubChem (CID 70544308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).