ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate

C9H14O5S2 — CID 71142412

IUPACethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate
SMILESCCOC(=O)C1(O)CSC(O)(C(C)=O)CS1
InChIInChI=1S/C9H14O5S2/c1-3-14-7(11)9(13)5-15-8(12,4-16-9)6(2)10/h12-13H,3-5H2,1-2H3
InChIKeyKJVWGKRVNDFWOJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP-0.00
Rot. Bonds3

About ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate

ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate (PubChem CID 71142412) has the molecular formula C9H14O5S2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate
PubChem CID71142412
Molecular FormulaC9H14O5S2
Molecular Weight266.34 g/mol
Exact Mass266.03
IUPAC Nameethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate
SMILESCCOC(=O)C1(O)CSC(O)(C(C)=O)CS1
InChIInChI=1S/C9H14O5S2/c1-3-14-7(11)9(13)5-15-8(12,4-16-9)6(2)10/h12-13H,3-5H2,1-2H3
InChIKeyKJVWGKRVNDFWOJ-UHFFFAOYSA-N
XLogP-0.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate?
The IUPAC name of ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate (CID 71142412) is ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate is CCOC(=O)C1(O)CSC(O)(C(C)=O)CS1.
What is the InChIKey of ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate?
The InChIKey is KJVWGKRVNDFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S2/c1-3-14-7(11)9(13)5-15-8(12,4-16-9)6(2)10/h12-13H,3-5H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate?
ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate has a molecular weight of 266.34 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate is sourced from PubChem (CID 71142412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).