S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate

C8H15NO6S — CID 134517852

IUPACS-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate
SMILESCNC(=O)SC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H15NO6S/c1-9-8(14)16-7-6(13)5(12)4(11)3(2-10)15-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7?/m1/s1
InChIKeyFDJFYBJAACRQDA-WLDMJGECSA-N
MW253.28 g/mol
LogP-2.14
Rot. Bonds2

About S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate

S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate (PubChem CID 134517852) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate
PubChem CID134517852
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC NameS-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate
SMILESCNC(=O)SC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H15NO6S/c1-9-8(14)16-7-6(13)5(12)4(11)3(2-10)15-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7?/m1/s1
InChIKeyFDJFYBJAACRQDA-WLDMJGECSA-N
XLogP-2.14
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
(2S,3R,4S,5S,6R)-2-dimethylarsanylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3034600
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol;2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 174831518
(3S,4S,5S,6R)-2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167420678
(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 132770107
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
CID 154496672
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797

Frequently Asked Questions

What is the IUPAC name of S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate?
The IUPAC name of S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate (CID 134517852) is S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate.
What is the SMILES notation for S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate?
The canonical SMILES for S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate is CNC(=O)SC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate?
The InChIKey is FDJFYBJAACRQDA-WLDMJGECSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-9-8(14)16-7-6(13)5(12)4(11)3(2-10)15-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7?/m1/s1.
What are the key properties of S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate?
S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate has a molecular weight of 253.28 g/mol, XLogP of -2.14, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate is sourced from PubChem (CID 134517852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).