(1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile

C10H10N2S — CID 14946039

IUPAC(1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile
SMILESN#C[C@H]1[C@H](C#N)[C@H]2CC=CC[C@@H]1S2
InChIInChI=1S/C10H10N2S/c11-5-7-8(6-12)10-4-2-1-3-9(7)13-10/h1-2,7-10H,3-4H2/t7-,8-,9-,10+/m0/s1
InChIKeyJCEZMUAEOWLRRP-AATLWQCWSA-N
MW190.27 g/mol
LogP2.10
Rot. Bonds

About (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile

(1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile (PubChem CID 14946039) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile.

Molecular Properties

Compound Name(1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile
PubChem CID14946039
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name(1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile
SMILESN#C[C@H]1[C@H](C#N)[C@H]2CC=CC[C@@H]1S2
InChIInChI=1S/C10H10N2S/c11-5-7-8(6-12)10-4-2-1-3-9(7)13-10/h1-2,7-10H,3-4H2/t7-,8-,9-,10+/m0/s1
InChIKeyJCEZMUAEOWLRRP-AATLWQCWSA-N
XLogP2.10
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile?
The IUPAC name of (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile (CID 14946039) is (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile.
What is the SMILES notation for (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile?
The canonical SMILES for (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile is N#C[C@H]1[C@H](C#N)[C@H]2CC=CC[C@@H]1S2.
What is the InChIKey of (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile?
The InChIKey is JCEZMUAEOWLRRP-AATLWQCWSA-N. The full InChI is InChI=1S/C10H10N2S/c11-5-7-8(6-12)10-4-2-1-3-9(7)13-10/h1-2,7-10H,3-4H2/t7-,8-,9-,10+/m0/s1.
What are the key properties of (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile?
(1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile has a molecular weight of 190.27 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile is sourced from PubChem (CID 14946039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).