(3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one

C11H11NOS — CID 10976618

IUPAC(3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one
SMILESC[C@@H]1N[C@@]12CSc1ccccc1C2=O
InChIInChI=1S/C11H11NOS/c1-7-11(12-7)6-14-9-5-3-2-4-8(9)10(11)13/h2-5,7,12H,6H2,1H3/t7-,11-/m0/s1
InChIKeyPAYYODAASQWEGZ-CPCISQLKSA-N
MW205.28 g/mol
LogP1.71
Rot. Bonds

About (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one

(3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one (PubChem CID 10976618) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one.

Molecular Properties

Compound Name(3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one
PubChem CID10976618
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name(3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one
SMILESC[C@@H]1N[C@@]12CSc1ccccc1C2=O
InChIInChI=1S/C11H11NOS/c1-7-11(12-7)6-14-9-5-3-2-4-8(9)10(11)13/h2-5,7,12H,6H2,1H3/t7-,11-/m0/s1
InChIKeyPAYYODAASQWEGZ-CPCISQLKSA-N
XLogP1.71
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one?
The IUPAC name of (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one (CID 10976618) is (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one.
What is the SMILES notation for (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one?
The canonical SMILES for (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one is C[C@@H]1N[C@@]12CSc1ccccc1C2=O.
What is the InChIKey of (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one?
The InChIKey is PAYYODAASQWEGZ-CPCISQLKSA-N. The full InChI is InChI=1S/C11H11NOS/c1-7-11(12-7)6-14-9-5-3-2-4-8(9)10(11)13/h2-5,7,12H,6H2,1H3/t7-,11-/m0/s1.
What are the key properties of (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one?
(3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one has a molecular weight of 205.28 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one is sourced from PubChem (CID 10976618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).