3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane

C23H25N2O8S+ — CID 160832866

IUPAC3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane
SMILESCCC(=O)n1c(=O)oc2ccccc21.O=c1[nH]c2ccccc2o1.S.[CH2+]CC(=O)OC(=O)CC
InChIInChI=1S/C10H9NO3.C7H5NO2.C6H9O3.H2S/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13;9-7-8-5-3-1-2-4-6(5)10-7;1-3-5(7)9-6(8)4-2;/h3-6H,2H2,1H3;1-4H,(H,8,9);1,3-4H2,2H3;1H2/q;;+1;
InChIKeySHAIVFIQGMZFHJ-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.57
Rot. Bonds3

About 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane

3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane (PubChem CID 160832866) has the molecular formula C23H25N2O8S+ and a molecular weight of 489.53 g/mol. Its IUPAC name is 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane.

Molecular Properties

Compound Name3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane
PubChem CID160832866
Molecular FormulaC23H25N2O8S+
Molecular Weight489.53 g/mol
Exact Mass489.13
IUPAC Name3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane
SMILESCCC(=O)n1c(=O)oc2ccccc21.O=c1[nH]c2ccccc2o1.S.[CH2+]CC(=O)OC(=O)CC
InChIInChI=1S/C10H9NO3.C7H5NO2.C6H9O3.H2S/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13;9-7-8-5-3-1-2-4-6(5)10-7;1-3-5(7)9-6(8)4-2;/h3-6H,2H2,1H3;1-4H,(H,8,9);1,3-4H2,2H3;1H2/q;;+1;
InChIKeySHAIVFIQGMZFHJ-UHFFFAOYSA-N
XLogP3.57
TPSA141.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane?
The IUPAC name of 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane (CID 160832866) is 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane.
What is the SMILES notation for 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane?
The canonical SMILES for 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane is CCC(=O)n1c(=O)oc2ccccc21.O=c1[nH]c2ccccc2o1.S.[CH2+]CC(=O)OC(=O)CC.
What is the InChIKey of 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane?
The InChIKey is SHAIVFIQGMZFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C7H5NO2.C6H9O3.H2S/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13;9-7-8-5-3-1-2-4-6(5)10-7;1-3-5(7)9-6(8)4-2;/h3-6H,2H2,1H3;1-4H,(H,8,9);1,3-4H2,2H3;1H2/q;;+1;.
What are the key properties of 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane?
3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane has a molecular weight of 489.53 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzoxazol-2-one;3-propanoyl-1,3-benzoxazol-2-one;propanoyl propanoate;sulfane is sourced from PubChem (CID 160832866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).