(1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol

C8H16O4S2 — CID 24850744

IUPAC(1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C8H16O4S2/c9-4-5(10)6(11)7(12)8-13-2-1-3-14-8/h5-12H,1-4H2/t5-,6-,7-/m1/s1
InChIKeyCWZOPFMNMYHLLT-FSDSQADBSA-N
MW240.35 g/mol
LogP-0.74
Rot. Bonds4

About (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol

(1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol (PubChem CID 24850744) has the molecular formula C8H16O4S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol
PubChem CID24850744
Molecular FormulaC8H16O4S2
Molecular Weight240.35 g/mol
Exact Mass240.05
IUPAC Name(1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C8H16O4S2/c9-4-5(10)6(11)7(12)8-13-2-1-3-14-8/h5-12H,1-4H2/t5-,6-,7-/m1/s1
InChIKeyCWZOPFMNMYHLLT-FSDSQADBSA-N
XLogP-0.74
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol (CID 24850744) is (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@@H](O)C1SCCCS1.
What is the InChIKey of (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol?
The InChIKey is CWZOPFMNMYHLLT-FSDSQADBSA-N. The full InChI is InChI=1S/C8H16O4S2/c9-4-5(10)6(11)7(12)8-13-2-1-3-14-8/h5-12H,1-4H2/t5-,6-,7-/m1/s1.
What are the key properties of (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol?
(1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol has a molecular weight of 240.35 g/mol, XLogP of -0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-(1,3-dithian-2-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 24850744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).