7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene

C12H14N2O2PS2+ — CID 134912322

IUPAC7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene
SMILESCSC1=N[N+](c2ccccc2)=P2(OC(C)=C(C)O2)S1
InChIInChI=1S/C12H14N2O2PS2/c1-9-10(2)16-17(15-9)14(13-12(18-3)19-17)11-7-5-4-6-8-11/h4-8H,1-3H3/q+1
InChIKeyMHOAWZDTQKICBH-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.96
Rot. Bonds1

About 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene

7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene (PubChem CID 134912322) has the molecular formula C12H14N2O2PS2+ and a molecular weight of 313.36 g/mol. Its IUPAC name is 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene.

Molecular Properties

Compound Name7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene
PubChem CID134912322
Molecular FormulaC12H14N2O2PS2+
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene
SMILESCSC1=N[N+](c2ccccc2)=P2(OC(C)=C(C)O2)S1
InChIInChI=1S/C12H14N2O2PS2/c1-9-10(2)16-17(15-9)14(13-12(18-3)19-17)11-7-5-4-6-8-11/h4-8H,1-3H3/q+1
InChIKeyMHOAWZDTQKICBH-UHFFFAOYSA-N
XLogP4.96
TPSA33.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134891298
7,8-Dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5lambda5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide
CID 134912321
5-Methylsulfanyl-3-phenylthiatriazol-3-ium
CID 21625938
5-Methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 134891299

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene?
The IUPAC name of 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene (CID 134912322) is 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene.
What is the SMILES notation for 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene?
The canonical SMILES for 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene is CSC1=N[N+](c2ccccc2)=P2(OC(C)=C(C)O2)S1.
What is the InChIKey of 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene?
The InChIKey is MHOAWZDTQKICBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2PS2/c1-9-10(2)16-17(15-9)14(13-12(18-3)19-17)11-7-5-4-6-8-11/h4-8H,1-3H3/q+1.
What are the key properties of 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene?
7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene has a molecular weight of 313.36 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene is sourced from PubChem (CID 134912322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).