N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine

C11H15NO3S — CID 2856684

IUPACN-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H15NO3S/c1-15-11-4-2-9(3-5-11)12-10-6-7-16(13,14)8-10/h2-5,10,12H,6-8H2,1H3
InChIKeyJWARIOINZRSQPD-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.29
Rot. Bonds3

About N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine

N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine (PubChem CID 2856684) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine
PubChem CID2856684
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC NameN-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H15NO3S/c1-15-11-4-2-9(3-5-11)12-10-6-7-16(13,14)8-10/h2-5,10,12H,6-8H2,1H3
InChIKeyJWARIOINZRSQPD-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine (CID 2856684) is N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine is COc1ccc(NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is JWARIOINZRSQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-15-11-4-2-9(3-5-11)12-10-6-7-16(13,14)8-10/h2-5,10,12H,6-8H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine?
N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 241.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 2856684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).