2-methylthiophen-3-one

C5H6OS — CID 14591614

IUPAC2-methylthiophen-3-one
SMILESCC1SC=CC1=O
InChIInChI=1S/C5H6OS/c1-4-5(6)2-3-7-4/h2-4H,1H3
InChIKeyFJBBEVYUHCNLKE-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.20
Rot. Bonds

About 2-methylthiophen-3-one

2-methylthiophen-3-one (PubChem CID 14591614) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 2-methylthiophen-3-one.

Molecular Properties

Compound Name2-methylthiophen-3-one
PubChem CID14591614
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name2-methylthiophen-3-one
SMILESCC1SC=CC1=O
InChIInChI=1S/C5H6OS/c1-4-5(6)2-3-7-4/h2-4H,1H3
InChIKeyFJBBEVYUHCNLKE-UHFFFAOYSA-N
XLogP1.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-Dihydro-4H-thiopyran-4-one
CID 11804719
thiophen-3(2H)-one
CID 13682918
2,2-Dimethylthiophen-3(2H)-one
CID 13284326
Thiophene-4,5-dione
CID 20164305
Thiopyran-3,4-dione
CID 67060904
Ethyl 3-oxo-1-butenyl sulfide
CID 71374963
Umznoogxhyzysj-snawjcmrsa-
CID 12529761
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
2-Ethylthiophen-3-one
CID 67127729
1-(Ethylsulfanyl)but-3-en-2-one
CID 65573963
2-Methyl-2,3-dihydrothiopyran-4-one
CID 91753514
Vwlwyixipphfhz-alcczggfsa-
CID 44631296

Frequently Asked Questions

What is the IUPAC name of 2-methylthiophen-3-one?
The IUPAC name of 2-methylthiophen-3-one (CID 14591614) is 2-methylthiophen-3-one.
What is the SMILES notation for 2-methylthiophen-3-one?
The canonical SMILES for 2-methylthiophen-3-one is CC1SC=CC1=O.
What is the InChIKey of 2-methylthiophen-3-one?
The InChIKey is FJBBEVYUHCNLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c1-4-5(6)2-3-7-4/h2-4H,1H3.
What are the key properties of 2-methylthiophen-3-one?
2-methylthiophen-3-one has a molecular weight of 114.17 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthiophen-3-one is sourced from PubChem (CID 14591614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).