3-sulfanyl-3-azabicyclo[3.1.0]hexane

C5H9NS — CID 121367107

IUPAC3-sulfanyl-3-azabicyclo[3.1.0]hexane
SMILESSN1CC2CC2C1
InChIInChI=1S/C5H9NS/c7-6-2-4-1-5(4)3-6/h4-5,7H,1-3H2
InChIKeyQCXHJBCHLBATRN-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.78
Rot. Bonds

About 3-sulfanyl-3-azabicyclo[3.1.0]hexane

3-sulfanyl-3-azabicyclo[3.1.0]hexane (PubChem CID 121367107) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 3-sulfanyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-sulfanyl-3-azabicyclo[3.1.0]hexane
PubChem CID121367107
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name3-sulfanyl-3-azabicyclo[3.1.0]hexane
SMILESSN1CC2CC2C1
InChIInChI=1S/C5H9NS/c7-6-2-4-1-5(4)3-6/h4-5,7H,1-3H2
InChIKeyQCXHJBCHLBATRN-UHFFFAOYSA-N
XLogP0.78
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.78
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

5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 134356880
3-ethyl-3-azabicyclo[3.1.0]hexane
CID 69176949
3-ethenyl-3-azabicyclo[3.1.0]hexane
CID 20825763
3-sulfanyl-3,8-diazabicyclo[3.2.1]octane
CID 149443562
3-methyl-3-azabicyclo[3.1.0]hexane;N-methylmethanamine
CID 142484502
1,5-bis(sulfanyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 143632294
(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
3-cyclohexyl-3-azabicyclo[3.1.0]hexane
CID 142330158
3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
CID 123275553
but-2-yne;3-methyl-3-azabicyclo[3.1.0]hexane;molecular hydrogen
CID 170630185
3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane
CID 135191178
(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol
CID 98091771

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-sulfanyl-3-azabicyclo[3.1.0]hexane (CID 121367107) is 3-sulfanyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-sulfanyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-sulfanyl-3-azabicyclo[3.1.0]hexane is SN1CC2CC2C1.
What is the InChIKey of 3-sulfanyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is QCXHJBCHLBATRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c7-6-2-4-1-5(4)3-6/h4-5,7H,1-3H2.
What are the key properties of 3-sulfanyl-3-azabicyclo[3.1.0]hexane?
3-sulfanyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 115.20 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 121367107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).