2-methyl-1,1-dioxothian-3-one

C6H10O3S — CID 12789281

IUPAC2-methyl-1,1-dioxothian-3-one
SMILESCC1C(=O)CCCS1(=O)=O
InChIInChI=1S/C6H10O3S/c1-5-6(7)3-2-4-10(5,8)9/h5H,2-4H2,1H3
InChIKeyQCOPWTQHYKWKDP-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.15
Rot. Bonds

About 2-methyl-1,1-dioxothian-3-one

2-methyl-1,1-dioxothian-3-one (PubChem CID 12789281) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-methyl-1,1-dioxothian-3-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxothian-3-one
PubChem CID12789281
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-methyl-1,1-dioxothian-3-one
SMILESCC1C(=O)CCCS1(=O)=O
InChIInChI=1S/C6H10O3S/c1-5-6(7)3-2-4-10(5,8)9/h5H,2-4H2,1H3
InChIKeyQCOPWTQHYKWKDP-UHFFFAOYSA-N
XLogP0.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dioxo-tetrahydro-thiopyran-4-one
CID 262230
1Lambda4-thiane-1,4-dione
CID 544260
2-Methanesulfonylcyclohexan-1-one
CID 12268302
1Lambda6-thiepane-1,1,4-trione
CID 762663
1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethanone
CID 18715022
5,5-Dimethyl-1lambda~6~-thiane-1,1,3-trione
CID 44190033
Dihydro-2H-thiopyran-3(4H)-one-1,1-dioxide
CID 11815935
1Lambda6-thiepane-1,1,3-trione
CID 15620167
3-Methanesulfonylcyclohexan-1-one
CID 64716295
4-(Methylsulfonyl)cyclohexanone
CID 66940668
Thiocan-5-one 1,1-dioxide
CID 262584
2-Methyl-1lambda6-thiane-1,1,4-trione
CID 4918347

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxothian-3-one?
The IUPAC name of 2-methyl-1,1-dioxothian-3-one (CID 12789281) is 2-methyl-1,1-dioxothian-3-one.
What is the SMILES notation for 2-methyl-1,1-dioxothian-3-one?
The canonical SMILES for 2-methyl-1,1-dioxothian-3-one is CC1C(=O)CCCS1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxothian-3-one?
The InChIKey is QCOPWTQHYKWKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5-6(7)3-2-4-10(5,8)9/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-1,1-dioxothian-3-one?
2-methyl-1,1-dioxothian-3-one has a molecular weight of 162.21 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxothian-3-one is sourced from PubChem (CID 12789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).