ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene

C11H13NS — CID 143457828

IUPACethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene
SMILESCC.CC1=NSC2=C=C1C=CC=C2
InChIInChI=1S/C9H7NS.C2H6/c1-7-8-4-2-3-5-9(6-8)11-10-7;1-2/h2-5H,1H3;1-2H3
InChIKeyFYLCPBSAAQVYIW-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.67
Rot. Bonds

About ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene

ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene (PubChem CID 143457828) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene.

Molecular Properties

Compound Nameethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene
PubChem CID143457828
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Nameethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene
SMILESCC.CC1=NSC2=C=C1C=CC=C2
InChIInChI=1S/C9H7NS.C2H6/c1-7-8-4-2-3-5-9(6-8)11-10-7;1-2/h2-5H,1H3;1-2H3
InChIKeyFYLCPBSAAQVYIW-UHFFFAOYSA-N
XLogP3.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene?
The IUPAC name of ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene (CID 143457828) is ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene.
What is the SMILES notation for ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene?
The canonical SMILES for ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene is CC.CC1=NSC2=C=C1C=CC=C2.
What is the InChIKey of ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene?
The InChIKey is FYLCPBSAAQVYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS.C2H6/c1-7-8-4-2-3-5-9(6-8)11-10-7;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene?
ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene has a molecular weight of 191.30 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene is sourced from PubChem (CID 143457828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).