3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine

C11H13ClFNO2S — CID 114861676

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESNC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClFNO2S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2
InChIKeyNTJKQSGPPOJZDD-UHFFFAOYSA-N
MW277.75 g/mol
LogP1.54
Rot. Bonds2

About 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine

3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 114861676) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID114861676
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESNC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClFNO2S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2
InChIKeyNTJKQSGPPOJZDD-UHFFFAOYSA-N
XLogP1.54
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine (CID 114861676) is 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine is NC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is NTJKQSGPPOJZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 277.75 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 114861676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).