(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine

C12H16FNO2S — CID 115336531

IUPAC(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine
SMILESCc1ccc(F)cc1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO2S/c1-8-2-3-10(13)6-11(8)12(14)9-4-5-17(15,16)7-9/h2-3,6,9,12H,4-5,7,14H2,1H3
InChIKeyBNBHZVSCMSQDSX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.57
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine

(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine (PubChem CID 115336531) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine
PubChem CID115336531
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine
SMILESCc1ccc(F)cc1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO2S/c1-8-2-3-10(13)6-11(8)12(14)9-4-5-17(15,16)7-9/h2-3,6,9,12H,4-5,7,14H2,1H3
InChIKeyBNBHZVSCMSQDSX-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
[2-(1,1-dioxothiolan-3-yl)-1-(5-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105302170
[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 64906184
(1R,2S)-2-amino-1-cyclopropyl-2-(5-fluoro-2-methylphenyl)ethanol
CID 171267944
(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 79977858
2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 65020242
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
(1R,2S)-2-amino-1-cyclopropyl-2-(5-fluoro-2-methylphenyl)ethanol;hydrochloride
CID 171267945

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine (CID 115336531) is (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine is Cc1ccc(F)cc1C(N)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine?
The InChIKey is BNBHZVSCMSQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-8-2-3-10(13)6-11(8)12(14)9-4-5-17(15,16)7-9/h2-3,6,9,12H,4-5,7,14H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine?
(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine has a molecular weight of 257.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine is sourced from PubChem (CID 115336531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).