(2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol

C9H18O3S2 — CID 10911610

IUPAC(2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol
SMILESC[C@H]([C@H](O)CO)[C@@H](O)C1SCCCS1
InChIInChI=1S/C9H18O3S2/c1-6(7(11)5-10)8(12)9-13-3-2-4-14-9/h6-12H,2-5H2,1H3/t6-,7-,8-/m1/s1
InChIKeyCGEALQXCOHVJSN-BWZBUEFSSA-N
MW238.37 g/mol
LogP0.53
Rot. Bonds4

About (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol

(2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol (PubChem CID 10911610) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol
PubChem CID10911610
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC Name(2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol
SMILESC[C@H]([C@H](O)CO)[C@@H](O)C1SCCCS1
InChIInChI=1S/C9H18O3S2/c1-6(7(11)5-10)8(12)9-13-3-2-4-14-9/h6-12H,2-5H2,1H3/t6-,7-,8-/m1/s1
InChIKeyCGEALQXCOHVJSN-BWZBUEFSSA-N
XLogP0.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol?
The IUPAC name of (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol (CID 10911610) is (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol.
What is the SMILES notation for (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol?
The canonical SMILES for (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol is C[C@H]([C@H](O)CO)[C@@H](O)C1SCCCS1.
What is the InChIKey of (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol?
The InChIKey is CGEALQXCOHVJSN-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-6(7(11)5-10)8(12)9-13-3-2-4-14-9/h6-12H,2-5H2,1H3/t6-,7-,8-/m1/s1.
What are the key properties of (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol?
(2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol has a molecular weight of 238.37 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1,3-dithian-2-yl)-3-methylbutane-1,2,4-triol is sourced from PubChem (CID 10911610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).