1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine

C13H18FNO2S — CID 113356263

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
SMILESCc1ccc(F)cc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C13H18FNO2S/c1-10-4-5-12(14)7-11(10)8-15-9-13-3-2-6-18(13,16)17/h4-5,7,13,15H,2-3,6,8-9H2,1H3
InChIKeyCMDGFNRKULGOBI-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.80
Rot. Bonds4

About 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine (PubChem CID 113356263) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
PubChem CID113356263
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
SMILESCc1ccc(F)cc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C13H18FNO2S/c1-10-4-5-12(14)7-11(10)8-15-9-13-3-2-6-18(13,16)17/h4-5,7,13,15H,2-3,6,8-9H2,1H3
InChIKeyCMDGFNRKULGOBI-UHFFFAOYSA-N
XLogP1.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876520
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
1-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 115967895
1-(1-ethylpiperidin-4-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 115968095
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
CID 81039312

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine (CID 113356263) is 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine is Cc1ccc(F)cc1CNCC1CCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine?
The InChIKey is CMDGFNRKULGOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-10-4-5-12(14)7-11(10)8-15-9-13-3-2-6-18(13,16)17/h4-5,7,13,15H,2-3,6,8-9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine has a molecular weight of 271.36 g/mol, XLogP of 1.80, 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-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine is sourced from PubChem (CID 113356263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).