3-methylthian-4-one

C6H10OS — CID 13081665

IUPAC3-methylthian-4-one
SMILESCC1CSCCC1=O
InChIInChI=1S/C6H10OS/c1-5-4-8-3-2-6(5)7/h5H,2-4H2,1H3
InChIKeyRYXJDUOHUJITMN-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.33
Rot. Bonds

About 3-methylthian-4-one

3-methylthian-4-one (PubChem CID 13081665) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 3-methylthian-4-one.

Molecular Properties

Compound Name3-methylthian-4-one
PubChem CID13081665
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name3-methylthian-4-one
SMILESCC1CSCCC1=O
InChIInChI=1S/C6H10OS/c1-5-4-8-3-2-6(5)7/h5H,2-4H2,1H3
InChIKeyRYXJDUOHUJITMN-UHFFFAOYSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylthian-4-one?
The IUPAC name of 3-methylthian-4-one (CID 13081665) is 3-methylthian-4-one.
What is the SMILES notation for 3-methylthian-4-one?
The canonical SMILES for 3-methylthian-4-one is CC1CSCCC1=O.
What is the InChIKey of 3-methylthian-4-one?
The InChIKey is RYXJDUOHUJITMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-5-4-8-3-2-6(5)7/h5H,2-4H2,1H3.
What are the key properties of 3-methylthian-4-one?
3-methylthian-4-one has a molecular weight of 130.21 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylthian-4-one is sourced from PubChem (CID 13081665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).