1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine

C12H16FNO2S — CID 60733465

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
SMILESO=S1(=O)CCC(CNCc2ccccc2F)C1
InChIInChI=1S/C12H16FNO2S/c13-12-4-2-1-3-11(12)8-14-7-10-5-6-17(15,16)9-10/h1-4,10,14H,5-9H2
InChIKeySCWWOEASBYWKHU-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.35
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine

1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine (PubChem CID 60733465) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
PubChem CID60733465
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
SMILESO=S1(=O)CCC(CNCc2ccccc2F)C1
InChIInChI=1S/C12H16FNO2S/c13-12-4-2-1-3-11(12)8-14-7-10-5-6-17(15,16)9-10/h1-4,10,14H,5-9H2
InChIKeySCWWOEASBYWKHU-UHFFFAOYSA-N
XLogP1.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 47158148
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110722984
N-(2,6-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61057772
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362252
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266178
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 119148764
1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 61058874
3-[[(2-fluorophenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270976
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine (CID 60733465) is 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine is O=S1(=O)CCC(CNCc2ccccc2F)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine?
The InChIKey is SCWWOEASBYWKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c13-12-4-2-1-3-11(12)8-14-7-10-5-6-17(15,16)9-10/h1-4,10,14H,5-9H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine?
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine has a molecular weight of 257.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 60733465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).