2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide

C9H17BrN2S — CID 21417158

IUPAC2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide
SMILESBr.CCSC1=NC2CCCCC2N1
InChIInChI=1S/C9H16N2S.BrH/c1-2-12-9-10-7-5-3-4-6-8(7)11-9;/h7-8H,2-6H2,1H3,(H,10,11);1H
InChIKeyDQEPKJPBGAKRMT-UHFFFAOYSA-N
MW265.22 g/mol
LogP2.59
Rot. Bonds1

About 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide

2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide (PubChem CID 21417158) has the molecular formula C9H17BrN2S and a molecular weight of 265.22 g/mol. Its IUPAC name is 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide.

Molecular Properties

Compound Name2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide
PubChem CID21417158
Molecular FormulaC9H17BrN2S
Molecular Weight265.22 g/mol
Exact Mass264.03
IUPAC Name2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide
SMILESBr.CCSC1=NC2CCCCC2N1
InChIInChI=1S/C9H16N2S.BrH/c1-2-12-9-10-7-5-3-4-6-8(7)11-9;/h7-8H,2-6H2,1H3,(H,10,11);1H
InChIKeyDQEPKJPBGAKRMT-UHFFFAOYSA-N
XLogP2.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 17450882
3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole
CID 42885261
methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate
CID 41088460
(3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 26008367
(3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 41187397
diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 51925888
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 75480027
2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
CID 126769954
2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
CID 17467161
(7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 146399927
4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one
CID 164529475
(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 162532337

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide?
The IUPAC name of 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide (CID 21417158) is 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide.
What is the SMILES notation for 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide?
The canonical SMILES for 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide is Br.CCSC1=NC2CCCCC2N1.
What is the InChIKey of 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide?
The InChIKey is DQEPKJPBGAKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S.BrH/c1-2-12-9-10-7-5-3-4-6-8(7)11-9;/h7-8H,2-6H2,1H3,(H,10,11);1H.
What are the key properties of 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide?
2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide has a molecular weight of 265.22 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide is sourced from PubChem (CID 21417158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).