3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol

C8H14N2S — CID 18928573

IUPAC3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol
SMILESSCC1=NC2CCCCC2N1
InChIInChI=1S/C8H14N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h6-7,11H,1-5H2,(H,9,10)
InChIKeyMRFJUSBSJQNHQH-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.23
Rot. Bonds1

About 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol

3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol (PubChem CID 18928573) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol
PubChem CID18928573
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol
SMILESSCC1=NC2CCCCC2N1
InChIInChI=1S/C8H14N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h6-7,11H,1-5H2,(H,9,10)
InChIKeyMRFJUSBSJQNHQH-UHFFFAOYSA-N
XLogP1.23
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol (CID 18928573) is 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol is SCC1=NC2CCCCC2N1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol?
The InChIKey is MRFJUSBSJQNHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h6-7,11H,1-5H2,(H,9,10).
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol?
3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol has a molecular weight of 170.28 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylmethanethiol is sourced from PubChem (CID 18928573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).