(3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one

C8H14O3S2 — CID 135006462

IUPAC(3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C8H14O3S2/c1-5(9)6(10)7(11)8-12-3-2-4-13-8/h6-8,10-11H,2-4H2,1H3/t6-,7-/m1/s1
InChIKeyLQQOPQKBSAWUAN-RNFRBKRXSA-N
MW222.33 g/mol
LogP0.49
Rot. Bonds3

About (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one

(3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one (PubChem CID 135006462) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one
PubChem CID135006462
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name(3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C8H14O3S2/c1-5(9)6(10)7(11)8-12-3-2-4-13-8/h6-8,10-11H,2-4H2,1H3/t6-,7-/m1/s1
InChIKeyLQQOPQKBSAWUAN-RNFRBKRXSA-N
XLogP0.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one?
The IUPAC name of (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one (CID 135006462) is (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one is CC(=O)[C@@H](O)[C@@H](O)C1SCCCS1.
What is the InChIKey of (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one?
The InChIKey is LQQOPQKBSAWUAN-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-5(9)6(10)7(11)8-12-3-2-4-13-8/h6-8,10-11H,2-4H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one?
(3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one has a molecular weight of 222.33 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-dithian-2-yl)-3,4-dihydroxybutan-2-one is sourced from PubChem (CID 135006462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).