thiane;acetate

C12H23O2S2- — CID 18790032

IUPACthiane;acetate
SMILESC1CCSCC1.C1CCSCC1.CC(=O)[O-]
InChIInChI=1S/2C5H10S.C2H4O2/c2*1-2-4-6-5-3-1;1-2(3)4/h2*1-5H2;1H3,(H,3,4)/p-1
InChIKeyBZBGKZZPXCULRB-UHFFFAOYSA-M
MW263.45 g/mol
LogP2.56
Rot. Bonds

About thiane;acetate

thiane;acetate (PubChem CID 18790032) has the molecular formula C12H23O2S2- and a molecular weight of 263.45 g/mol. Its IUPAC name is thiane;acetate.

Molecular Properties

Compound Namethiane;acetate
PubChem CID18790032
Molecular FormulaC12H23O2S2-
Molecular Weight263.45 g/mol
Exact Mass263.11
IUPAC Namethiane;acetate
SMILESC1CCSCC1.C1CCSCC1.CC(=O)[O-]
InChIInChI=1S/2C5H10S.C2H4O2/c2*1-2-4-6-5-3-1;1-2(3)4/h2*1-5H2;1H3,(H,3,4)/p-1
InChIKeyBZBGKZZPXCULRB-UHFFFAOYSA-M
XLogP2.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of thiane;acetate?
The IUPAC name of thiane;acetate (CID 18790032) is thiane;acetate.
What is the SMILES notation for thiane;acetate?
The canonical SMILES for thiane;acetate is C1CCSCC1.C1CCSCC1.CC(=O)[O-].
What is the InChIKey of thiane;acetate?
The InChIKey is BZBGKZZPXCULRB-UHFFFAOYSA-M. The full InChI is InChI=1S/2C5H10S.C2H4O2/c2*1-2-4-6-5-3-1;1-2(3)4/h2*1-5H2;1H3,(H,3,4)/p-1.
What are the key properties of thiane;acetate?
thiane;acetate has a molecular weight of 263.45 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiane;acetate is sourced from PubChem (CID 18790032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).