(11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane

C11H16ClN3O3S — CID 159552987

IUPAC(11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
SMILESC.O=S1(=O)NC[C@H]2COCCN2c2ncc(Cl)cc21
InChIInChI=1S/C10H12ClN3O3S.CH4/c11-7-3-9-10(12-4-7)14-1-2-17-6-8(14)5-13-18(9,15)16;/h3-4,8,13H,1-2,5-6H2;1H4/t8-;/m0./s1
InChIKeyMFQBFNMXDUEVGX-QRPNPIFTSA-N
MW305.79 g/mol
LogP0.87
Rot. Bonds

About (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane

(11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane (PubChem CID 159552987) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane.

Molecular Properties

Compound Name(11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
PubChem CID159552987
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Name(11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
SMILESC.O=S1(=O)NC[C@H]2COCCN2c2ncc(Cl)cc21
InChIInChI=1S/C10H12ClN3O3S.CH4/c11-7-3-9-10(12-4-7)14-1-2-17-6-8(14)5-13-18(9,15)16;/h3-4,8,13H,1-2,5-6H2;1H4/t8-;/m0./s1
InChIKeyMFQBFNMXDUEVGX-QRPNPIFTSA-N
XLogP0.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane?
The IUPAC name of (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane (CID 159552987) is (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane.
What is the SMILES notation for (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane?
The canonical SMILES for (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane is C.O=S1(=O)NC[C@H]2COCCN2c2ncc(Cl)cc21.
What is the InChIKey of (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane?
The InChIKey is MFQBFNMXDUEVGX-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12ClN3O3S.CH4/c11-7-3-9-10(12-4-7)14-1-2-17-6-8(14)5-13-18(9,15)16;/h3-4,8,13H,1-2,5-6H2;1H4/t8-;/m0./s1.
What are the key properties of (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane?
(11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane has a molecular weight of 305.79 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane is sourced from PubChem (CID 159552987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).