hexane;3-thia-6-azabicyclo[3.2.0]heptane

C11H23NS — CID 170570428

IUPAChexane;3-thia-6-azabicyclo[3.2.0]heptane
SMILESC1NC2CSCC12.CCCCCC
InChIInChI=1S/C6H14.C5H9NS/c1-3-5-6-4-2;1-4-2-7-3-5(4)6-1/h3-6H2,1-2H3;4-6H,1-3H2
InChIKeyJOCPRMZMWRGUTB-UHFFFAOYSA-N
MW201.38 g/mol
LogP2.91
Rot. Bonds3

About hexane;3-thia-6-azabicyclo[3.2.0]heptane

hexane;3-thia-6-azabicyclo[3.2.0]heptane (PubChem CID 170570428) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is hexane;3-thia-6-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Namehexane;3-thia-6-azabicyclo[3.2.0]heptane
PubChem CID170570428
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Namehexane;3-thia-6-azabicyclo[3.2.0]heptane
SMILESC1NC2CSCC12.CCCCCC
InChIInChI=1S/C6H14.C5H9NS/c1-3-5-6-4-2;1-4-2-7-3-5(4)6-1/h3-6H2,1-2H3;4-6H,1-3H2
InChIKeyJOCPRMZMWRGUTB-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexane;3-thia-6-azabicyclo[3.2.0]heptane?
The IUPAC name of hexane;3-thia-6-azabicyclo[3.2.0]heptane (CID 170570428) is hexane;3-thia-6-azabicyclo[3.2.0]heptane.
What is the SMILES notation for hexane;3-thia-6-azabicyclo[3.2.0]heptane?
The canonical SMILES for hexane;3-thia-6-azabicyclo[3.2.0]heptane is C1NC2CSCC12.CCCCCC.
What is the InChIKey of hexane;3-thia-6-azabicyclo[3.2.0]heptane?
The InChIKey is JOCPRMZMWRGUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C5H9NS/c1-3-5-6-4-2;1-4-2-7-3-5(4)6-1/h3-6H2,1-2H3;4-6H,1-3H2.
What are the key properties of hexane;3-thia-6-azabicyclo[3.2.0]heptane?
hexane;3-thia-6-azabicyclo[3.2.0]heptane has a molecular weight of 201.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;3-thia-6-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 170570428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).