2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H16N2O5S — CID 18884451

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Sc2nc3ccccc3[nH]2)C(O)C(O)C1O
InChIInChI=1S/C13H16N2O5S/c16-5-8-9(17)10(18)11(19)12(20-8)21-13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)
InChIKeyZCPJFDHQZBLLLB-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.55
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 18884451) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID18884451
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Sc2nc3ccccc3[nH]2)C(O)C(O)C1O
InChIInChI=1S/C13H16N2O5S/c16-5-8-9(17)10(18)11(19)12(20-8)21-13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)
InChIKeyZCPJFDHQZBLLLB-UHFFFAOYSA-N
XLogP-0.55
TPSA118.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(1H-benzimidazol-2-ylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102288621
(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10589864
(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,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
CID 91155197
2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol
CID 18884463
2,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 10323550
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72724264

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 18884451) is 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(Sc2nc3ccccc3[nH]2)C(O)C(O)C1O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZCPJFDHQZBLLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-5-8-9(17)10(18)11(19)12(20-8)21-13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 312.35 g/mol, XLogP of -0.55, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 18884451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).