2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole

C17H22N2S — CID 102451382

IUPAC2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole
SMILESC[C@@H]1C[C@H]2[C@@H](C[C@@H]1Sc1nc3ccccc3[nH]1)C2(C)C
InChIInChI=1S/C17H22N2S/c1-10-8-11-12(17(11,2)3)9-15(10)20-16-18-13-6-4-5-7-14(13)19-16/h4-7,10-12,15H,8-9H2,1-3H3,(H,18,19)/t10-,11+,12-,15+/m1/s1
InChIKeyDYLDFAPHAZWYFH-ZAZJYDDPSA-N
MW286.44 g/mol
LogP4.73
Rot. Bonds2

About 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole

2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole (PubChem CID 102451382) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole
PubChem CID102451382
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole
SMILESC[C@@H]1C[C@H]2[C@@H](C[C@@H]1Sc1nc3ccccc3[nH]1)C2(C)C
InChIInChI=1S/C17H22N2S/c1-10-8-11-12(17(11,2)3)9-15(10)20-16-18-13-6-4-5-7-14(13)19-16/h4-7,10-12,15H,8-9H2,1-3H3,(H,18,19)/t10-,11+,12-,15+/m1/s1
InChIKeyDYLDFAPHAZWYFH-ZAZJYDDPSA-N
XLogP4.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole with MolForge

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Related Compounds

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1H-benzimidazol-2-yl thiohypoiodite
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3-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-2,3-dihydrothiophene 1,1-dioxide
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CID 647292
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
CID 698427
1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
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2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
methyl 3-(1H-benzimidazol-2-ylsulfanyl)-1-(methylamino)cyclopentane-1-carboxylate
CID 79645439
(NZ)-N-[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)cyclooctylidene]hydroxylamine
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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole (CID 102451382) is 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole is C[C@@H]1C[C@H]2[C@@H](C[C@@H]1Sc1nc3ccccc3[nH]1)C2(C)C.
What is the InChIKey of 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole?
The InChIKey is DYLDFAPHAZWYFH-ZAZJYDDPSA-N. The full InChI is InChI=1S/C17H22N2S/c1-10-8-11-12(17(11,2)3)9-15(10)20-16-18-13-6-4-5-7-14(13)19-16/h4-7,10-12,15H,8-9H2,1-3H3,(H,18,19)/t10-,11+,12-,15+/m1/s1.
What are the key properties of 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole?
2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole has a molecular weight of 286.44 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-1H-benzimidazole is sourced from PubChem (CID 102451382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).