2-butyl-2H-thiopyran 1-oxide

C9H14OS — CID 70256276

IUPAC2-butyl-2H-thiopyran 1-oxide
SMILESCCCCC1C=CC=CS1=O
InChIInChI=1S/C9H14OS/c1-2-3-6-9-7-4-5-8-11(9)10/h4-5,7-9H,2-3,6H2,1H3
InChIKeyYSSGMLBNDZACIY-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.38
Rot. Bonds3

About 2-butyl-2H-thiopyran 1-oxide

2-butyl-2H-thiopyran 1-oxide (PubChem CID 70256276) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-butyl-2H-thiopyran 1-oxide.

Molecular Properties

Compound Name2-butyl-2H-thiopyran 1-oxide
PubChem CID70256276
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-butyl-2H-thiopyran 1-oxide
SMILESCCCCC1C=CC=CS1=O
InChIInChI=1S/C9H14OS/c1-2-3-6-9-7-4-5-8-11(9)10/h4-5,7-9H,2-3,6H2,1H3
InChIKeyYSSGMLBNDZACIY-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2H-thiopyran 1-oxide?
The IUPAC name of 2-butyl-2H-thiopyran 1-oxide (CID 70256276) is 2-butyl-2H-thiopyran 1-oxide.
What is the SMILES notation for 2-butyl-2H-thiopyran 1-oxide?
The canonical SMILES for 2-butyl-2H-thiopyran 1-oxide is CCCCC1C=CC=CS1=O.
What is the InChIKey of 2-butyl-2H-thiopyran 1-oxide?
The InChIKey is YSSGMLBNDZACIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-3-6-9-7-4-5-8-11(9)10/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 2-butyl-2H-thiopyran 1-oxide?
2-butyl-2H-thiopyran 1-oxide has a molecular weight of 170.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2H-thiopyran 1-oxide is sourced from PubChem (CID 70256276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).