(1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane

C7H13NS — CID 170008178

IUPAC(1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane
SMILESCC1[C@H]2CC[C@H](S2)N1C
InChIInChI=1S/C7H13NS/c1-5-6-3-4-7(9-6)8(5)2/h5-7H,3-4H2,1-2H3/t5?,6-,7+/m1/s1
InChIKeyJWLPHYYIYZMICQ-FWPZAIACSA-N
MW143.25 g/mol
LogP1.54
Rot. Bonds

About (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane

(1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane (PubChem CID 170008178) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane
PubChem CID170008178
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name(1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane
SMILESCC1[C@H]2CC[C@H](S2)N1C
InChIInChI=1S/C7H13NS/c1-5-6-3-4-7(9-6)8(5)2/h5-7H,3-4H2,1-2H3/t5?,6-,7+/m1/s1
InChIKeyJWLPHYYIYZMICQ-FWPZAIACSA-N
XLogP1.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane (CID 170008178) is (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane is CC1[C@H]2CC[C@H](S2)N1C.
What is the InChIKey of (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane?
The InChIKey is JWLPHYYIYZMICQ-FWPZAIACSA-N. The full InChI is InChI=1S/C7H13NS/c1-5-6-3-4-7(9-6)8(5)2/h5-7H,3-4H2,1-2H3/t5?,6-,7+/m1/s1.
What are the key properties of (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane?
(1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane has a molecular weight of 143.25 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 170008178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).