2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole

C12H16N2O2S2 — CID 4190977

IUPAC2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole
SMILESCSc1nc2cc(S(C)(=O)=O)ccc2n1C(C)C
InChIInChI=1S/C12H16N2O2S2/c1-8(2)14-11-6-5-9(18(4,15)16)7-10(11)13-12(14)17-3/h5-8H,1-4H3
InChIKeyFCHUILKZTOBWCS-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.74
Rot. Bonds3

About 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole

2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole (PubChem CID 4190977) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole
PubChem CID4190977
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole
SMILESCSc1nc2cc(S(C)(=O)=O)ccc2n1C(C)C
InChIInChI=1S/C12H16N2O2S2/c1-8(2)14-11-6-5-9(18(4,15)16)7-10(11)13-12(14)17-3/h5-8H,1-4H3
InChIKeyFCHUILKZTOBWCS-UHFFFAOYSA-N
XLogP2.74
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-1H-1,3-benzodiazole-2-sulfonic acid
CID 2772526
1-Ethyl-2-methyl-5-(trifluoromethanesulfonyl)-1H-benzimidazole
CID 594620
Albendazole-2-aminosulfone
CID 88125
5-(methylsulfanyl)-1-phenyl-1H-1,3-benzodiazole
CID 5328514
2-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropanamide
CID 24750597
5-Tert-butylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazole
CID 56659407
Oryzalin metabolite OR-14
CID 101913340
3-(1-Methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
CID 647114
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
2-propylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 5308283
5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole
CID 2302831
Piperidine, 1-[(1-ethyl-2-methyl-1H-benzimidazol-5-yl)sulfonyl]-
CID 2828846

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole (CID 4190977) is 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole is CSc1nc2cc(S(C)(=O)=O)ccc2n1C(C)C.
What is the InChIKey of 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole?
The InChIKey is FCHUILKZTOBWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-8(2)14-11-6-5-9(18(4,15)16)7-10(11)13-12(14)17-3/h5-8H,1-4H3.
What are the key properties of 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole?
2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole has a molecular weight of 284.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 4190977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).