(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone

C13H17NOS2 — CID 86264443

IUPAC(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1ccsc1
InChIInChI=1S/C13H17NOS2/c1-16-12-6-10-2-3-11(7-12)14(10)13(15)9-4-5-17-8-9/h4-5,8,10-12H,2-3,6-7H2,1H3
InChIKeyIPYLJDGXURTLFT-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.25
Rot. Bonds2

About (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone

(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone (PubChem CID 86264443) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
PubChem CID86264443
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1ccsc1
InChIInChI=1S/C13H17NOS2/c1-16-12-6-10-2-3-11(7-12)14(10)13(15)9-4-5-17-8-9/h4-5,8,10-12H,2-3,6-7H2,1H3
InChIKeyIPYLJDGXURTLFT-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The IUPAC name of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone (CID 86264443) is (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone is CSC1CC2CCC(C1)N2C(=O)c1ccsc1.
What is the InChIKey of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The InChIKey is IPYLJDGXURTLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-16-12-6-10-2-3-11(7-12)14(10)13(15)9-4-5-17-8-9/h4-5,8,10-12H,2-3,6-7H2,1H3.
What are the key properties of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone has a molecular weight of 267.42 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 86264443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).