1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one

C12H20O2S2 — CID 115385790

IUPAC1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one
SMILESCC1SCCSC1C(=O)CCC1CCCO1
InChIInChI=1S/C12H20O2S2/c1-9-12(16-8-7-15-9)11(13)5-4-10-3-2-6-14-10/h9-10,12H,2-8H2,1H3
InChIKeyFJYBELNYFYFXII-UHFFFAOYSA-N
MW260.42 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one

1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 115385790) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one
PubChem CID115385790
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one
SMILESCC1SCCSC1C(=O)CCC1CCCO1
InChIInChI=1S/C12H20O2S2/c1-9-12(16-8-7-15-9)11(13)5-4-10-3-2-6-14-10/h9-10,12H,2-8H2,1H3
InChIKeyFJYBELNYFYFXII-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpyrrolidin-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 116592114
1-cyclopropyl-3-(oxan-2-yl)propan-1-one
CID 79416719
1-(4-aminocyclohexyl)-3-(oxolan-2-yl)propan-1-one
CID 116557342
2-methyl-5-(oxolan-2-yl)pent-1-en-3-one
CID 115780995
1-cyclohexyl-4-(oxolan-2-yl)butan-2-one
CID 114967671
2-methyl-N-[2-(oxolan-2-yl)ethyl]thian-3-amine
CID 79957673
2-(oxolan-2-yl)ethanol;propan-2-one
CID 70356947
1-(2-methylcyclopentyl)-4-(oxolan-2-yl)butan-1-one
CID 107187091
N-(4-methylcyclohexyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 51728648
1-(methylamino)-5-(oxolan-2-yl)pentan-3-one
CID 116561140
1-(3-hydroxyazetidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 63106049
4-cyclopropyl-1-(oxolan-2-yl)pentan-3-one
CID 114976906

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one (CID 115385790) is 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one is CC1SCCSC1C(=O)CCC1CCCO1.
What is the InChIKey of 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is FJYBELNYFYFXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-9-12(16-8-7-15-9)11(13)5-4-10-3-2-6-14-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one?
1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 260.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 115385790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).