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

C9H18O4S2 — CID 54766604

IUPAC(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C9H18O4S2/c1-5(10)6(11)7(12)8(13)9-14-3-2-4-15-9/h5-13H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKeyXRQZTKNYGNWEMB-RULNZFCNSA-N
MW254.37 g/mol
LogP-0.35
Rot. Bonds4

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

(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol (PubChem CID 54766604) has the molecular formula C9H18O4S2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol
PubChem CID54766604
Molecular FormulaC9H18O4S2
Molecular Weight254.37 g/mol
Exact Mass254.06
IUPAC Name(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C9H18O4S2/c1-5(10)6(11)7(12)8(13)9-14-3-2-4-15-9/h5-13H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKeyXRQZTKNYGNWEMB-RULNZFCNSA-N
XLogP-0.35
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol (CID 54766604) is (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol is C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1SCCCS1.
What is the InChIKey of (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol?
The InChIKey is XRQZTKNYGNWEMB-RULNZFCNSA-N. The full InChI is InChI=1S/C9H18O4S2/c1-5(10)6(11)7(12)8(13)9-14-3-2-4-15-9/h5-13H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol?
(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol has a molecular weight of 254.37 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 54766604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).