2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile

C15H17N3O5S — CID 18884468

IUPAC2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile
SMILESN#CCn1c(SC2OC(CO)C(O)C(O)C2O)nc2ccccc21
InChIInChI=1S/C15H17N3O5S/c16-5-6-18-9-4-2-1-3-8(9)17-15(18)24-14-13(22)12(21)11(20)10(7-19)23-14/h1-4,10-14,19-22H,6-7H2
InChIKeyOWECPCDNSIKSES-UHFFFAOYSA-N
MW351.38 g/mol
LogP-0.55
Rot. Bonds4

About 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile

2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile (PubChem CID 18884468) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile
PubChem CID18884468
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile
SMILESN#CCn1c(SC2OC(CO)C(O)C(O)C2O)nc2ccccc21
InChIInChI=1S/C15H17N3O5S/c16-5-6-18-9-4-2-1-3-8(9)17-15(18)24-14-13(22)12(21)11(20)10(7-19)23-14/h1-4,10-14,19-22H,6-7H2
InChIKeyOWECPCDNSIKSES-UHFFFAOYSA-N
XLogP-0.55
TPSA131.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol
CID 18884463
2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18884451
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(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
(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7408088
(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
2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione
CID 87643321
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile
CID 132563280
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
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile (CID 18884468) is 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile is N#CCn1c(SC2OC(CO)C(O)C(O)C2O)nc2ccccc21.
What is the InChIKey of 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile?
The InChIKey is OWECPCDNSIKSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c16-5-6-18-9-4-2-1-3-8(9)17-15(18)24-14-13(22)12(21)11(20)10(7-19)23-14/h1-4,10-14,19-22H,6-7H2.
What are the key properties of 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile?
2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile has a molecular weight of 351.38 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 18884468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).