6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen

C35H35Cl4N3O2S — CID 159878728

IUPAC6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen
SMILESC.CC1Cc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)ccc2o1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1.[H][H]
InChIInChI=1S/C9H9ClO.C9H7ClO.C8H7ClN2.C8H6ClNS.CH4.H2/c2*1-6-4-7-5-8(10)2-3-9(7)11-6;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5;;/h2-3,5-6H,4H2,1H3;2-5H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3;1H4;1H
InChIKeyNTGFKGOBYJYCTB-UHFFFAOYSA-N
MW703.56 g/mol
LogP12.72
Rot. Bonds

About 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen

6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen (PubChem CID 159878728) has the molecular formula C35H35Cl4N3O2S and a molecular weight of 703.56 g/mol. Its IUPAC name is 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen.

Molecular Properties

Compound Name6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen
PubChem CID159878728
Molecular FormulaC35H35Cl4N3O2S
Molecular Weight703.56 g/mol
Exact Mass701.12
IUPAC Name6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen
SMILESC.CC1Cc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)ccc2o1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1.[H][H]
InChIInChI=1S/C9H9ClO.C9H7ClO.C8H7ClN2.C8H6ClNS.CH4.H2/c2*1-6-4-7-5-8(10)2-3-9(7)11-6;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5;;/h2-3,5-6H,4H2,1H3;2-5H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3;1H4;1H
InChIKeyNTGFKGOBYJYCTB-UHFFFAOYSA-N
XLogP12.72
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.56
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen?
The IUPAC name of 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen (CID 159878728) is 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen.
What is the SMILES notation for 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen?
The canonical SMILES for 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen is C.CC1Cc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)ccc2o1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1.[H][H].
What is the InChIKey of 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen?
The InChIKey is NTGFKGOBYJYCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.C9H7ClO.C8H7ClN2.C8H6ClNS.CH4.H2/c2*1-6-4-7-5-8(10)2-3-9(7)11-6;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5;;/h2-3,5-6H,4H2,1H3;2-5H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3;1H4;1H.
What are the key properties of 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen?
6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen has a molecular weight of 703.56 g/mol, XLogP of 12.72, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;methane;molecular hydrogen is sourced from PubChem (CID 159878728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).