[(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate

C10H16O3S2 — CID 11357102

IUPAC[(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](CC1SCCCS1)C(C)=O
InChIInChI=1S/C10H16O3S2/c1-7(11)9(13-8(2)12)6-10-14-4-3-5-15-10/h9-10H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyRQPLLWJWEFUPMK-VIFPVBQESA-N
MW248.37 g/mol
LogP2.09
Rot. Bonds4

About [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate

[(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate (PubChem CID 11357102) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate
PubChem CID11357102
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Name[(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](CC1SCCCS1)C(C)=O
InChIInChI=1S/C10H16O3S2/c1-7(11)9(13-8(2)12)6-10-14-4-3-5-15-10/h9-10H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyRQPLLWJWEFUPMK-VIFPVBQESA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate?
The IUPAC name of [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate (CID 11357102) is [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate is CC(=O)O[C@@H](CC1SCCCS1)C(C)=O.
What is the InChIKey of [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate?
The InChIKey is RQPLLWJWEFUPMK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O3S2/c1-7(11)9(13-8(2)12)6-10-14-4-3-5-15-10/h9-10H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate?
[(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate has a molecular weight of 248.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate is sourced from PubChem (CID 11357102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).