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

C10H19BrN2S — CID 70149959

IUPAC2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide
SMILESBr.CCCSC1=NC2CCCCC2N1
InChIInChI=1S/C10H18N2S.BrH/c1-2-7-13-10-11-8-5-3-4-6-9(8)12-10;/h8-9H,2-7H2,1H3,(H,11,12);1H
InChIKeyGJIAOAVMQSERKA-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.98
Rot. Bonds2

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

2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide (PubChem CID 70149959) has the molecular formula C10H19BrN2S and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide.

Molecular Properties

Compound Name2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide
PubChem CID70149959
Molecular FormulaC10H19BrN2S
Molecular Weight279.25 g/mol
Exact Mass278.05
IUPAC Name2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide
SMILESBr.CCCSC1=NC2CCCCC2N1
InChIInChI=1S/C10H18N2S.BrH/c1-2-7-13-10-11-8-5-3-4-6-9(8)12-10;/h8-9H,2-7H2,1H3,(H,11,12);1H
InChIKeyGJIAOAVMQSERKA-UHFFFAOYSA-N
XLogP2.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide?
The IUPAC name of 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide (CID 70149959) is 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide.
What is the SMILES notation for 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide?
The canonical SMILES for 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide is Br.CCCSC1=NC2CCCCC2N1.
What is the InChIKey of 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide?
The InChIKey is GJIAOAVMQSERKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S.BrH/c1-2-7-13-10-11-8-5-3-4-6-9(8)12-10;/h8-9H,2-7H2,1H3,(H,11,12);1H.
What are the key properties of 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide?
2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide has a molecular weight of 279.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrobromide is sourced from PubChem (CID 70149959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).