2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one

C9H16O2S2 — CID 10976998

IUPAC2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1SCCC[S@@]1=O
InChIInChI=1S/C9H16O2S2/c1-9(2,3)7(10)8-12-5-4-6-13(8)11/h8H,4-6H2,1-3H3/t8-,13+/m1/s1
InChIKeyMQHXNKYYVOVOHD-OQPBUACISA-N
MW220.36 g/mol
LogP1.81
Rot. Bonds1

About 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one

2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one (PubChem CID 10976998) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one
PubChem CID10976998
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1SCCC[S@@]1=O
InChIInChI=1S/C9H16O2S2/c1-9(2,3)7(10)8-12-5-4-6-13(8)11/h8H,4-6H2,1-3H3/t8-,13+/m1/s1
InChIKeyMQHXNKYYVOVOHD-OQPBUACISA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one (CID 10976998) is 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one is CC(C)(C)C(=O)[C@@H]1SCCC[S@@]1=O.
What is the InChIKey of 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one?
The InChIKey is MQHXNKYYVOVOHD-OQPBUACISA-N. The full InChI is InChI=1S/C9H16O2S2/c1-9(2,3)7(10)8-12-5-4-6-13(8)11/h8H,4-6H2,1-3H3/t8-,13+/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one?
2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one has a molecular weight of 220.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one is sourced from PubChem (CID 10976998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).