3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione

C12H14N2O4S — CID 4021269

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
SMILESOCC1OC(n2c(=S)[nH]c3ccccc32)C(O)C1O
InChIInChI=1S/C12H14N2O4S/c15-5-8-9(16)10(17)11(18-8)14-7-4-2-1-3-6(7)13-12(14)19/h1-4,8-11,15-17H,5H2,(H,13,19)
InChIKeyOXGXCRSYEUEDAE-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.31
Rot. Bonds2

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 4021269) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
PubChem CID4021269
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
SMILESOCC1OC(n2c(=S)[nH]c3ccccc32)C(O)C1O
InChIInChI=1S/C12H14N2O4S/c15-5-8-9(16)10(17)11(18-8)14-7-4-2-1-3-6(7)13-12(14)19/h1-4,8-11,15-17H,5H2,(H,13,19)
InChIKeyOXGXCRSYEUEDAE-UHFFFAOYSA-N
XLogP0.31
TPSA90.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10924191
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135623714
5-benzhydryl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18394989
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298
3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione (CID 4021269) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione is OCC1OC(n2c(=S)[nH]c3ccccc32)C(O)C1O.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is OXGXCRSYEUEDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-5-8-9(16)10(17)11(18-8)14-7-4-2-1-3-6(7)13-12(14)19/h1-4,8-11,15-17H,5H2,(H,13,19).
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 282.32 g/mol, XLogP of 0.31, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 4021269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).