2-sulfanyl-2-azabicyclo[2.2.1]heptane

C6H11NS — CID 123447038

IUPAC2-sulfanyl-2-azabicyclo[2.2.1]heptane
SMILESSN1CC2CCC1C2
InChIInChI=1S/C6H11NS/c8-7-4-5-1-2-6(7)3-5/h5-6,8H,1-4H2
InChIKeyVYPGBTCKJSNQQR-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.32
Rot. Bonds

About 2-sulfanyl-2-azabicyclo[2.2.1]heptane

2-sulfanyl-2-azabicyclo[2.2.1]heptane (PubChem CID 123447038) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2-sulfanyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-sulfanyl-2-azabicyclo[2.2.1]heptane
PubChem CID123447038
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2-sulfanyl-2-azabicyclo[2.2.1]heptane
SMILESSN1CC2CCC1C2
InChIInChI=1S/C6H11NS/c8-7-4-5-1-2-6(7)3-5/h5-6,8H,1-4H2
InChIKeyVYPGBTCKJSNQQR-UHFFFAOYSA-N
XLogP1.32
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20576
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CID 54595104
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CID 61067967
CID 61067967
CID 20575
CID 20575
CID 147471345
CID 147471345
CID 147471346
CID 147471346
CID 147471347
CID 147471347
CID 176944353
CID 176944353
CID 21728998
CID 21728998
CID 58679839
CID 58679839
CID 89142310
CID 89142310

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-sulfanyl-2-azabicyclo[2.2.1]heptane (CID 123447038) is 2-sulfanyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-sulfanyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-sulfanyl-2-azabicyclo[2.2.1]heptane is SN1CC2CCC1C2.
What is the InChIKey of 2-sulfanyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is VYPGBTCKJSNQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c8-7-4-5-1-2-6(7)3-5/h5-6,8H,1-4H2.
What are the key properties of 2-sulfanyl-2-azabicyclo[2.2.1]heptane?
2-sulfanyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 129.23 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123447038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).