1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one

C7H12O2S2 — CID 134985995

IUPAC1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one
SMILESCOC(C(C)=O)C1SCCS1
InChIInChI=1S/C7H12O2S2/c1-5(8)6(9-2)7-10-3-4-11-7/h6-7H,3-4H2,1-2H3
InChIKeyXJEKQCNEMNNPGV-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.40
Rot. Bonds3

About 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one

1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one (PubChem CID 134985995) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one
PubChem CID134985995
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one
SMILESCOC(C(C)=O)C1SCCS1
InChIInChI=1S/C7H12O2S2/c1-5(8)6(9-2)7-10-3-4-11-7/h6-7H,3-4H2,1-2H3
InChIKeyXJEKQCNEMNNPGV-UHFFFAOYSA-N
XLogP1.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone
CID 526189
1,3-Oxathiolane, 2-acetyl-2-methyl-
CID 538803
2-Methoxythiolan-3-one
CID 12622841
3-Methoxy-1,1-bis(methylsulfanyl)propan-2-one
CID 10329941
1-(1,3-Oxathiolan-2-yl)ethan-1-one
CID 12622844
Methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936251
3-Methoxythiolan-2-one
CID 13351256
3-Propan-2-yloxythiolan-2-one
CID 13351260
2,2-Dimethyl-1,3-oxathiolane-5-carbaldehyde
CID 20673542
1-[(5R)-1,3-oxathiolan-5-yl]ethanone
CID 175925578
1-(2-Methyl-1,3-oxathiolan-2-yl)propan-1-one
CID 15304205
1-(2-Ethyl-1,3-oxathiolan-2-yl)ethanone
CID 15304206

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one?
The IUPAC name of 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one (CID 134985995) is 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one.
What is the SMILES notation for 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one?
The canonical SMILES for 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one is COC(C(C)=O)C1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one?
The InChIKey is XJEKQCNEMNNPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-5(8)6(9-2)7-10-3-4-11-7/h6-7H,3-4H2,1-2H3.
What are the key properties of 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one?
1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one has a molecular weight of 192.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiolan-2-yl)-1-methoxypropan-2-one is sourced from PubChem (CID 134985995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).