1,3-dithiane;2-oxohexan-3-yl acetate

C12H22O3S2 — CID 142808349

IUPAC1,3-dithiane;2-oxohexan-3-yl acetate
SMILESC1CSCSC1.CCCC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H14O3.C4H8S2/c1-4-5-8(6(2)9)11-7(3)10;1-2-5-4-6-3-1/h8H,4-5H2,1-3H3;1-4H2
InChIKeyIJUPOBNANDJCEX-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.12
Rot. Bonds4

About 1,3-dithiane;2-oxohexan-3-yl acetate

1,3-dithiane;2-oxohexan-3-yl acetate (PubChem CID 142808349) has the molecular formula C12H22O3S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1,3-dithiane;2-oxohexan-3-yl acetate.

Molecular Properties

Compound Name1,3-dithiane;2-oxohexan-3-yl acetate
PubChem CID142808349
Molecular FormulaC12H22O3S2
Molecular Weight278.44 g/mol
Exact Mass278.10
IUPAC Name1,3-dithiane;2-oxohexan-3-yl acetate
SMILESC1CSCSC1.CCCC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H14O3.C4H8S2/c1-4-5-8(6(2)9)11-7(3)10;1-2-5-4-6-3-1/h8H,4-5H2,1-3H3;1-4H2
InChIKeyIJUPOBNANDJCEX-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiane;2-oxohexan-3-yl acetate?
The IUPAC name of 1,3-dithiane;2-oxohexan-3-yl acetate (CID 142808349) is 1,3-dithiane;2-oxohexan-3-yl acetate.
What is the SMILES notation for 1,3-dithiane;2-oxohexan-3-yl acetate?
The canonical SMILES for 1,3-dithiane;2-oxohexan-3-yl acetate is C1CSCSC1.CCCC(OC(C)=O)C(C)=O.
What is the InChIKey of 1,3-dithiane;2-oxohexan-3-yl acetate?
The InChIKey is IJUPOBNANDJCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C4H8S2/c1-4-5-8(6(2)9)11-7(3)10;1-2-5-4-6-3-1/h8H,4-5H2,1-3H3;1-4H2.
What are the key properties of 1,3-dithiane;2-oxohexan-3-yl acetate?
1,3-dithiane;2-oxohexan-3-yl acetate has a molecular weight of 278.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiane;2-oxohexan-3-yl acetate is sourced from PubChem (CID 142808349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).