5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione

C12H12Cl2N2O4S — CID 3001763

IUPAC5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
SMILESOC[C@H]1O[C@H](n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H12Cl2N2O4S/c13-4-1-6-7(2-5(4)14)16(12(21)15-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2,(H,15,21)/t8-,9-,10-,11+/m1/s1
InChIKeyZWYUQPPTOOZWEF-DBIOUOCHSA-N
MW351.21 g/mol
LogP1.62
Rot. Bonds2

About 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione

5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 3001763) has the molecular formula C12H12Cl2N2O4S and a molecular weight of 351.21 g/mol. Its IUPAC name is 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
PubChem CID3001763
Molecular FormulaC12H12Cl2N2O4S
Molecular Weight351.21 g/mol
Exact Mass349.99
IUPAC Name5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
SMILESOC[C@H]1O[C@H](n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H12Cl2N2O4S/c13-4-1-6-7(2-5(4)14)16(12(21)15-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2,(H,15,21)/t8-,9-,10-,11+/m1/s1
InChIKeyZWYUQPPTOOZWEF-DBIOUOCHSA-N
XLogP1.62
TPSA90.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 51.62
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
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 4021269
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10924191
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
CID 21149142
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol
CID 67990838
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 100982607
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586
(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875427

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione (CID 3001763) is 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione is OC[C@H]1O[C@H](n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is ZWYUQPPTOOZWEF-DBIOUOCHSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4S/c13-4-1-6-7(2-5(4)14)16(12(21)15-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2,(H,15,21)/t8-,9-,10-,11+/m1/s1.
What are the key properties of 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione?
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 351.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 3001763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).