6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol

C6H13NO4S — CID 142620391

IUPAC6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol
SMILESNCC1OC(O)C(CO)OC1S
InChIInChI=1S/C6H13NO4S/c7-1-3-6(12)11-4(2-8)5(9)10-3/h3-6,8-9,12H,1-2,7H2
InChIKeyIVKKKMGWRVRRHO-UHFFFAOYSA-N
MW195.24 g/mol
LogP-1.70
Rot. Bonds2

About 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol

6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol (PubChem CID 142620391) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol.

Molecular Properties

Compound Name6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol
PubChem CID142620391
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol
SMILESNCC1OC(O)C(CO)OC1S
InChIInChI=1S/C6H13NO4S/c7-1-3-6(12)11-4(2-8)5(9)10-3/h3-6,8-9,12H,1-2,7H2
InChIKeyIVKKKMGWRVRRHO-UHFFFAOYSA-N
XLogP-1.70
TPSA84.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-6-(hydroxymethyl)-1,4-dioxane-2,3,5-triol
CID 129307305
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(3R,4R,5R,6R)-2-(aminomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91077336
(2S,3R,4S,5S,6R)-2-(aminomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 13472020
(2R,5R)-5-(aminomethyl)oxolane-2,3,4-triol
CID 89194762
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(3R,4R,5R,6S)-6-(aminomethyl)oxane-2,3,4,5-tetrol
CID 71299265
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 23397976
(2S,3S,4R,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 87274614
(2R,3S,4R,5R)-5-amino-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
CID 130967285
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol?
The IUPAC name of 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol (CID 142620391) is 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol.
What is the SMILES notation for 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol?
The canonical SMILES for 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol is NCC1OC(O)C(CO)OC1S.
What is the InChIKey of 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol?
The InChIKey is IVKKKMGWRVRRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c7-1-3-6(12)11-4(2-8)5(9)10-3/h3-6,8-9,12H,1-2,7H2.
What are the key properties of 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol?
6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol has a molecular weight of 195.24 g/mol, XLogP of -1.70, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-(hydroxymethyl)-5-sulfanyl-1,4-dioxan-2-ol is sourced from PubChem (CID 142620391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).