(6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione

C12H11NS2 — CID 54276033

IUPAC(6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione
SMILESS=C1C[C@@H]2SCC(c3ccccc3)=CN12
InChIInChI=1S/C12H11NS2/c14-11-6-12-13(11)7-10(8-15-12)9-4-2-1-3-5-9/h1-5,7,12H,6,8H2/t12-/m0/s1
InChIKeyRNMLHMCIFGKOMO-LBPRGKRZSA-N
MW233.36 g/mol
LogP3.13
Rot. Bonds1

About (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione

(6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione (PubChem CID 54276033) has the molecular formula C12H11NS2 and a molecular weight of 233.36 g/mol. Its IUPAC name is (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione.

Molecular Properties

Compound Name(6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione
PubChem CID54276033
Molecular FormulaC12H11NS2
Molecular Weight233.36 g/mol
Exact Mass233.03
IUPAC Name(6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione
SMILESS=C1C[C@@H]2SCC(c3ccccc3)=CN12
InChIInChI=1S/C12H11NS2/c14-11-6-12-13(11)7-10(8-15-12)9-4-2-1-3-5-9/h1-5,7,12H,6,8H2/t12-/m0/s1
InChIKeyRNMLHMCIFGKOMO-LBPRGKRZSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione?
The IUPAC name of (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione (CID 54276033) is (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione.
What is the SMILES notation for (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione?
The canonical SMILES for (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione is S=C1C[C@@H]2SCC(c3ccccc3)=CN12.
What is the InChIKey of (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione?
The InChIKey is RNMLHMCIFGKOMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11NS2/c14-11-6-12-13(11)7-10(8-15-12)9-4-2-1-3-5-9/h1-5,7,12H,6,8H2/t12-/m0/s1.
What are the key properties of (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione?
(6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione has a molecular weight of 233.36 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-8-thione is sourced from PubChem (CID 54276033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).