(1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane

C8H15NS — CID 170081883

IUPAC(1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane
SMILESCC(C)N1[C@@H]2CSC[C@H]1C2
InChIInChI=1S/C8H15NS/c1-6(2)9-7-3-8(9)5-10-4-7/h6-8H,3-5H2,1-2H3/t7-,8+
InChIKeyRORQMUFQKZOFNG-OCAPTIKFSA-N
MW157.28 g/mol
LogP1.58
Rot. Bonds1

About (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane

(1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane (PubChem CID 170081883) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane
PubChem CID170081883
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane
SMILESCC(C)N1[C@@H]2CSC[C@H]1C2
InChIInChI=1S/C8H15NS/c1-6(2)9-7-3-8(9)5-10-4-7/h6-8H,3-5H2,1-2H3/t7-,8+
InChIKeyRORQMUFQKZOFNG-OCAPTIKFSA-N
XLogP1.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane (CID 170081883) is (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane is CC(C)N1[C@@H]2CSC[C@H]1C2.
What is the InChIKey of (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane?
The InChIKey is RORQMUFQKZOFNG-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H15NS/c1-6(2)9-7-3-8(9)5-10-4-7/h6-8H,3-5H2,1-2H3/t7-,8+.
What are the key properties of (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane?
(1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane has a molecular weight of 157.28 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-propan-2-yl-3-thia-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170081883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).