(3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one

C15H15NO2S — CID 15330459

IUPAC(3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one
SMILESCO[C@H]1C=CC[C@H]2C(=O)N(c3ccccc3)C(=S)[C@@H]12
InChIInChI=1S/C15H15NO2S/c1-18-12-9-5-8-11-13(12)15(19)16(14(11)17)10-6-3-2-4-7-10/h2-7,9,11-13H,8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyCXSJDOBXSWVPLB-FRRDWIJNSA-N
MW273.36 g/mol
LogP2.57
Rot. Bonds2

About (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one

(3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one (PubChem CID 15330459) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one
PubChem CID15330459
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one
SMILESCO[C@H]1C=CC[C@H]2C(=O)N(c3ccccc3)C(=S)[C@@H]12
InChIInChI=1S/C15H15NO2S/c1-18-12-9-5-8-11-13(12)15(19)16(14(11)17)10-6-3-2-4-7-10/h2-7,9,11-13H,8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyCXSJDOBXSWVPLB-FRRDWIJNSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The IUPAC name of (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one (CID 15330459) is (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one.
What is the SMILES notation for (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The canonical SMILES for (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one is CO[C@H]1C=CC[C@H]2C(=O)N(c3ccccc3)C(=S)[C@@H]12.
What is the InChIKey of (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
The InChIKey is CXSJDOBXSWVPLB-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-18-12-9-5-8-11-13(12)15(19)16(14(11)17)10-6-3-2-4-7-10/h2-7,9,11-13H,8H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one?
(3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one has a molecular weight of 273.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one is sourced from PubChem (CID 15330459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).