S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate

C13H17NO5S — CID 18446408

IUPACS-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate
SMILESNC(=O)SC1OC(Cc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C13H17NO5S/c14-13(18)20-12-11(17)10(16)9(15)8(19-12)6-7-4-2-1-3-5-7/h1-5,8-12,15-17H,6H2,(H2,14,18)
InChIKeySPYXODQWRJWOSY-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.15
Rot. Bonds3

About S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate

S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate (PubChem CID 18446408) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate.

Molecular Properties

Compound NameS-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate
PubChem CID18446408
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC NameS-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate
SMILESNC(=O)SC1OC(Cc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C13H17NO5S/c14-13(18)20-12-11(17)10(16)9(15)8(19-12)6-7-4-2-1-3-5-7/h1-5,8-12,15-17H,6H2,(H2,14,18)
InChIKeySPYXODQWRJWOSY-UHFFFAOYSA-N
XLogP-0.15
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one
CID 90877908
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10760724
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol
CID 73353491
[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
CID 125039907
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate
CID 163179402
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
CID 162994343
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-phenyl-N-sulfooxypropanimidothioate
CID 172983297
ethyl 3-benzyloxirane-2-carboxylate
CID 526766

Frequently Asked Questions

What is the IUPAC name of S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate?
The IUPAC name of S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate (CID 18446408) is S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate.
What is the SMILES notation for S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate?
The canonical SMILES for S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate is NC(=O)SC1OC(Cc2ccccc2)C(O)C(O)C1O.
What is the InChIKey of S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate?
The InChIKey is SPYXODQWRJWOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c14-13(18)20-12-11(17)10(16)9(15)8(19-12)6-7-4-2-1-3-5-7/h1-5,8-12,15-17H,6H2,(H2,14,18).
What are the key properties of S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate?
S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate has a molecular weight of 299.35 g/mol, XLogP of -0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate is sourced from PubChem (CID 18446408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).