N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

C12H15ClFNO2S — CID 43424913

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2c(F)cccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClFNO2S/c1-12(5-6-18(16,17)8-12)15-7-9-10(13)3-2-4-11(9)14/h2-4,15H,5-8H2,1H3
InChIKeyUOQVUEOLWRMRDV-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.15
Rot. Bonds3

About N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43424913) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43424913
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2c(F)cccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClFNO2S/c1-12(5-6-18(16,17)8-12)15-7-9-10(13)3-2-4-11(9)14/h2-4,15H,5-8H2,1H3
InChIKeyUOQVUEOLWRMRDV-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43424913) is N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCc2c(F)cccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is UOQVUEOLWRMRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-12(5-6-18(16,17)8-12)15-7-9-10(13)3-2-4-11(9)14/h2-4,15H,5-8H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 291.77 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43424913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).