acetic acid;(3R,4S)-thiolane-3,4-diol

C6H12O4S — CID 71412938

IUPACacetic acid;(3R,4S)-thiolane-3,4-diol
SMILESCC(=O)O.O[C@@H]1CSC[C@@H]1O
InChIInChI=1S/C4H8O2S.C2H4O2/c5-3-1-7-2-4(3)6;1-2(3)4/h3-6H,1-2H2;1H3,(H,3,4)/t3-,4+;
InChIKeyZTVHHLYTLBFHBW-HKTIBRIUSA-N
MW180.22 g/mol
LogP-0.45
Rot. Bonds

About acetic acid;(3R,4S)-thiolane-3,4-diol

acetic acid;(3R,4S)-thiolane-3,4-diol (PubChem CID 71412938) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is acetic acid;(3R,4S)-thiolane-3,4-diol.

Molecular Properties

Compound Nameacetic acid;(3R,4S)-thiolane-3,4-diol
PubChem CID71412938
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameacetic acid;(3R,4S)-thiolane-3,4-diol
SMILESCC(=O)O.O[C@@H]1CSC[C@@H]1O
InChIInChI=1S/C4H8O2S.C2H4O2/c5-3-1-7-2-4(3)6;1-2(3)4/h3-6H,1-2H2;1H3,(H,3,4)/t3-,4+;
InChIKeyZTVHHLYTLBFHBW-HKTIBRIUSA-N
XLogP-0.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(3R,4S)-thiolane-3,4-diol?
The IUPAC name of acetic acid;(3R,4S)-thiolane-3,4-diol (CID 71412938) is acetic acid;(3R,4S)-thiolane-3,4-diol.
What is the SMILES notation for acetic acid;(3R,4S)-thiolane-3,4-diol?
The canonical SMILES for acetic acid;(3R,4S)-thiolane-3,4-diol is CC(=O)O.O[C@@H]1CSC[C@@H]1O.
What is the InChIKey of acetic acid;(3R,4S)-thiolane-3,4-diol?
The InChIKey is ZTVHHLYTLBFHBW-HKTIBRIUSA-N. The full InChI is InChI=1S/C4H8O2S.C2H4O2/c5-3-1-7-2-4(3)6;1-2(3)4/h3-6H,1-2H2;1H3,(H,3,4)/t3-,4+;.
What are the key properties of acetic acid;(3R,4S)-thiolane-3,4-diol?
acetic acid;(3R,4S)-thiolane-3,4-diol has a molecular weight of 180.22 g/mol, XLogP of -0.45, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3R,4S)-thiolane-3,4-diol is sourced from PubChem (CID 71412938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).