1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate

C19H24NO7PS2 — CID 121254966

IUPAC1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate
SMILESCCCC(OC(N)=O)P(=O)(OOc1ccc(SC)cc1)OOc1ccc(SC)cc1
InChIInChI=1S/C19H24NO7PS2/c1-4-5-18(23-19(20)21)28(22,26-24-14-6-10-16(29-2)11-7-14)27-25-15-8-12-17(30-3)13-9-15/h6-13,18H,4-5H2,1-3H3,(H2,20,21)
InChIKeyBURSBRZBOIOCKZ-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.87
Rot. Bonds12

About 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate

1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate (PubChem CID 121254966) has the molecular formula C19H24NO7PS2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate.

Molecular Properties

Compound Name1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate
PubChem CID121254966
Molecular FormulaC19H24NO7PS2
Molecular Weight473.51 g/mol
Exact Mass473.07
IUPAC Name1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate
SMILESCCCC(OC(N)=O)P(=O)(OOc1ccc(SC)cc1)OOc1ccc(SC)cc1
InChIInChI=1S/C19H24NO7PS2/c1-4-5-18(23-19(20)21)28(22,26-24-14-6-10-16(29-2)11-7-14)27-25-15-8-12-17(30-3)13-9-15/h6-13,18H,4-5H2,1-3H3,(H2,20,21)
InChIKeyBURSBRZBOIOCKZ-UHFFFAOYSA-N
XLogP5.87
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate?
The IUPAC name of 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate (CID 121254966) is 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate.
What is the SMILES notation for 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate?
The canonical SMILES for 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate is CCCC(OC(N)=O)P(=O)(OOc1ccc(SC)cc1)OOc1ccc(SC)cc1.
What is the InChIKey of 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate?
The InChIKey is BURSBRZBOIOCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO7PS2/c1-4-5-18(23-19(20)21)28(22,26-24-14-6-10-16(29-2)11-7-14)27-25-15-8-12-17(30-3)13-9-15/h6-13,18H,4-5H2,1-3H3,(H2,20,21).
What are the key properties of 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate?
1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate has a molecular weight of 473.51 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate is sourced from PubChem (CID 121254966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).