6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane

C10H19NS — CID 172588599

IUPAC6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane
SMILESCC(C)CCN1C2CSCC1C2
InChIInChI=1S/C10H19NS/c1-8(2)3-4-11-9-5-10(11)7-12-6-9/h8-10H,3-7H2,1-2H3
InChIKeyNYYPGFVAVXBIBD-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.22
Rot. Bonds3

About 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane

6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane (PubChem CID 172588599) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane
PubChem CID172588599
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane
SMILESCC(C)CCN1C2CSCC1C2
InChIInChI=1S/C10H19NS/c1-8(2)3-4-11-9-5-10(11)7-12-6-9/h8-10H,3-7H2,1-2H3
InChIKeyNYYPGFVAVXBIBD-UHFFFAOYSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane (CID 172588599) is 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane is CC(C)CCN1C2CSCC1C2.
What is the InChIKey of 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane?
The InChIKey is NYYPGFVAVXBIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-8(2)3-4-11-9-5-10(11)7-12-6-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane?
6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane has a molecular weight of 185.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutyl)-3-thia-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 172588599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).