S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate

C11H11N3O6S — CID 138968074

IUPACS-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate
SMILESC=CCSC(=O)N(C)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O6S/c1-3-6-21-11(15)12(2)20-10-5-4-8(13(16)17)7-9(10)14(18)19/h3-5,7H,1,6H2,2H3
InChIKeyVQBAQXRLHAWTJB-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.77
Rot. Bonds6

About S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate

S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate (PubChem CID 138968074) has the molecular formula C11H11N3O6S and a molecular weight of 313.29 g/mol. Its IUPAC name is S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate.

Molecular Properties

Compound NameS-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate
PubChem CID138968074
Molecular FormulaC11H11N3O6S
Molecular Weight313.29 g/mol
Exact Mass313.04
IUPAC NameS-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate
SMILESC=CCSC(=O)N(C)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O6S/c1-3-6-21-11(15)12(2)20-10-5-4-8(13(16)17)7-9(10)14(18)19/h3-5,7H,1,6H2,2H3
InChIKeyVQBAQXRLHAWTJB-UHFFFAOYSA-N
XLogP2.77
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate?
The IUPAC name of S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate (CID 138968074) is S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate.
What is the SMILES notation for S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate?
The canonical SMILES for S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate is C=CCSC(=O)N(C)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate?
The InChIKey is VQBAQXRLHAWTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O6S/c1-3-6-21-11(15)12(2)20-10-5-4-8(13(16)17)7-9(10)14(18)19/h3-5,7H,1,6H2,2H3.
What are the key properties of S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate?
S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate has a molecular weight of 313.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate is sourced from PubChem (CID 138968074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).