1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate

C8H15NO3S2 — CID 174399394

IUPAC1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OC1CSCCS1
InChIInChI=1S/C8H15NO3S2/c1-5(10)7(9)8(11)12-6-4-13-2-3-14-6/h5-7,10H,2-4,9H2,1H3/t5-,6?,7+/m1/s1
InChIKeyVZIIPLHCYBUQST-UYMSWOSGSA-N
MW237.35 g/mol
LogP0.04
Rot. Bonds3

About 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate

1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate (PubChem CID 174399394) has the molecular formula C8H15NO3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Name1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate
PubChem CID174399394
Molecular FormulaC8H15NO3S2
Molecular Weight237.35 g/mol
Exact Mass237.05
IUPAC Name1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OC1CSCCS1
InChIInChI=1S/C8H15NO3S2/c1-5(10)7(9)8(11)12-6-4-13-2-3-14-6/h5-7,10H,2-4,9H2,1H3/t5-,6?,7+/m1/s1
InChIKeyVZIIPLHCYBUQST-UYMSWOSGSA-N
XLogP0.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate?
The IUPAC name of 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate (CID 174399394) is 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate.
What is the SMILES notation for 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate?
The canonical SMILES for 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate is C[C@@H](O)[C@H](N)C(=O)OC1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate?
The InChIKey is VZIIPLHCYBUQST-UYMSWOSGSA-N. The full InChI is InChI=1S/C8H15NO3S2/c1-5(10)7(9)8(11)12-6-4-13-2-3-14-6/h5-7,10H,2-4,9H2,1H3/t5-,6?,7+/m1/s1.
What are the key properties of 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate?
1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate has a molecular weight of 237.35 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate is sourced from PubChem (CID 174399394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).