3,4,5-trimethyl-4H-thiopyran

C8H12S — CID 123264251

IUPAC3,4,5-trimethyl-4H-thiopyran
SMILESCC1=CSC=C(C)C1C
InChIInChI=1S/C8H12S/c1-6-4-9-5-7(2)8(6)3/h4-5,8H,1-3H3
InChIKeyZMZKWLKLPRWNHU-UHFFFAOYSA-N
MW140.25 g/mol
LogP3.18
Rot. Bonds

About 3,4,5-trimethyl-4H-thiopyran

3,4,5-trimethyl-4H-thiopyran (PubChem CID 123264251) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 3,4,5-trimethyl-4H-thiopyran.

Molecular Properties

Compound Name3,4,5-trimethyl-4H-thiopyran
PubChem CID123264251
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name3,4,5-trimethyl-4H-thiopyran
SMILESCC1=CSC=C(C)C1C
InChIInChI=1S/C8H12S/c1-6-4-9-5-7(2)8(6)3/h4-5,8H,1-3H3
InChIKeyZMZKWLKLPRWNHU-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-4H-thiopyran?
The IUPAC name of 3,4,5-trimethyl-4H-thiopyran (CID 123264251) is 3,4,5-trimethyl-4H-thiopyran.
What is the SMILES notation for 3,4,5-trimethyl-4H-thiopyran?
The canonical SMILES for 3,4,5-trimethyl-4H-thiopyran is CC1=CSC=C(C)C1C.
What is the InChIKey of 3,4,5-trimethyl-4H-thiopyran?
The InChIKey is ZMZKWLKLPRWNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-6-4-9-5-7(2)8(6)3/h4-5,8H,1-3H3.
What are the key properties of 3,4,5-trimethyl-4H-thiopyran?
3,4,5-trimethyl-4H-thiopyran has a molecular weight of 140.25 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-4H-thiopyran is sourced from PubChem (CID 123264251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).