(1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine

C7H11NS — CID 55283865

IUPAC(1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine
SMILESN[C@@H]1C[C@H]2C[C@@H]1[C@@H]1S[C@H]21
InChIInChI=1S/C7H11NS/c8-5-2-3-1-4(5)7-6(3)9-7/h3-7H,1-2,8H2/t3-,4+,5-,6-,7+/m1/s1
InChIKeyQDVPILRMKOBMJG-BIVRFLNRSA-N
MW141.24 g/mol
LogP0.84
Rot. Bonds

About (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine

(1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine (PubChem CID 55283865) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine.

Molecular Properties

Compound Name(1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine
PubChem CID55283865
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name(1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine
SMILESN[C@@H]1C[C@H]2C[C@@H]1[C@@H]1S[C@H]21
InChIInChI=1S/C7H11NS/c8-5-2-3-1-4(5)7-6(3)9-7/h3-7H,1-2,8H2/t3-,4+,5-,6-,7+/m1/s1
InChIKeyQDVPILRMKOBMJG-BIVRFLNRSA-N
XLogP0.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine?
The IUPAC name of (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine (CID 55283865) is (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine.
What is the SMILES notation for (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine?
The canonical SMILES for (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine is N[C@@H]1C[C@H]2C[C@@H]1[C@@H]1S[C@H]21.
What is the InChIKey of (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine?
The InChIKey is QDVPILRMKOBMJG-BIVRFLNRSA-N. The full InChI is InChI=1S/C7H11NS/c8-5-2-3-1-4(5)7-6(3)9-7/h3-7H,1-2,8H2/t3-,4+,5-,6-,7+/m1/s1.
What are the key properties of (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine?
(1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine has a molecular weight of 141.24 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,6R)-3-thiatricyclo[3.2.1.02,4]octan-6-amine is sourced from PubChem (CID 55283865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).