phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene

C6H7O4PS — CID 18958460

IUPACphosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESO=P(O)(O)O.c1ccc2c(c1)S2
InChIInChI=1S/C6H4S.H3O4P/c1-2-4-6-5(3-1)7-6;1-5(2,3)4/h1-4H;(H3,1,2,3,4)
InChIKeyBWPUPKGDCAKTIA-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.22
Rot. Bonds

About phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene

phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 18958460) has the molecular formula C6H7O4PS and a molecular weight of 206.16 g/mol. Its IUPAC name is phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Namephosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID18958460
Molecular FormulaC6H7O4PS
Molecular Weight206.16 g/mol
Exact Mass205.98
IUPAC Namephosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESO=P(O)(O)O.c1ccc2c(c1)S2
InChIInChI=1S/C6H4S.H3O4P/c1-2-4-6-5(3-1)7-6;1-5(2,3)4/h1-4H;(H3,1,2,3,4)
InChIKeyBWPUPKGDCAKTIA-UHFFFAOYSA-N
XLogP1.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene (CID 18958460) is phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene is O=P(O)(O)O.c1ccc2c(c1)S2.
What is the InChIKey of phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is BWPUPKGDCAKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4S.H3O4P/c1-2-4-6-5(3-1)7-6;1-5(2,3)4/h1-4H;(H3,1,2,3,4).
What are the key properties of phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 206.16 g/mol, XLogP of 1.22, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 18958460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).