(2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol

C7H10O4S — CID 167328938

IUPAC(2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol
SMILESC#C[C@@H]1S[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O4S/c1-2-3-4(8)5(9)6(10)7(11)12-3/h1,3-11H/t3-,4+,5+,6-,7+/m0/s1
InChIKeyCKYBUPSJDFQMJD-CXNFULCWSA-N
MW190.22 g/mol
LogP-1.86
Rot. Bonds

About (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol

(2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol (PubChem CID 167328938) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol
PubChem CID167328938
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name(2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol
SMILESC#C[C@@H]1S[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O4S/c1-2-3-4(8)5(9)6(10)7(11)12-3/h1,3-11H/t3-,4+,5+,6-,7+/m0/s1
InChIKeyCKYBUPSJDFQMJD-CXNFULCWSA-N
XLogP-1.86
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol?
The IUPAC name of (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol (CID 167328938) is (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol is C#C[C@@H]1S[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol?
The InChIKey is CKYBUPSJDFQMJD-CXNFULCWSA-N. The full InChI is InChI=1S/C7H10O4S/c1-2-3-4(8)5(9)6(10)7(11)12-3/h1,3-11H/t3-,4+,5+,6-,7+/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol?
(2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol has a molecular weight of 190.22 g/mol, XLogP of -1.86, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-6-ethynylthiane-2,3,4,5-tetrol is sourced from PubChem (CID 167328938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).