3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one

C11H12FNOS — CID 66071005

IUPAC3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one
SMILESNCC1(Sc2cccc(F)c2)CC(=O)C1
InChIInChI=1S/C11H12FNOS/c12-8-2-1-3-10(4-8)15-11(7-13)5-9(14)6-11/h1-4H,5-7,13H2
InChIKeyCWXCCWNWHYOCNU-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.98
Rot. Bonds3

About 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one

3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one (PubChem CID 66071005) has the molecular formula C11H12FNOS and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one
PubChem CID66071005
Molecular FormulaC11H12FNOS
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one
SMILESNCC1(Sc2cccc(F)c2)CC(=O)C1
InChIInChI=1S/C11H12FNOS/c12-8-2-1-3-10(4-8)15-11(7-13)5-9(14)6-11/h1-4H,5-7,13H2
InChIKeyCWXCCWNWHYOCNU-UHFFFAOYSA-N
XLogP1.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Amino-3-[(4-fluorophenyl)-dihydroxy-lambda4-sulfanyl]-3-methylbutan-2-one
CID 58057135
1-(2-Fluorophenyl)sulfanyl-3-oxocyclobutane-1-carbonitrile
CID 66053226
1-(3-Fluorophenyl)sulfanyl-3-oxocyclobutane-1-carbonitrile
CID 66070382
[1-(3-Fluorophenyl)sulfanylcyclobutyl]methanamine
CID 66070793
1-(4-Fluorophenyl)sulfanyl-3-oxocyclobutane-1-carbonitrile
CID 66071973
[1-(4-Fluorophenyl)sulfanylcyclobutyl]methanamine
CID 66071975
3-(Aminomethyl)-3-(4-fluorophenyl)sulfanylcyclobutan-1-one
CID 66072186
3-(Aminomethyl)-3-(2-fluorophenyl)sulfanylcyclobutan-1-one
CID 66096376
[1-(2-Fluorophenyl)sulfanylcyclobutyl]methanamine
CID 66099310
S-phenyl 4-aminobutanethioate
CID 156123161
3-(Aminomethyl)-3-phenylsulfanylcyclobutan-1-one
CID 65142043
3-(Aminomethyl)-3-(4-bromophenyl)sulfanylcyclobutan-1-one
CID 66037785

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one?
The IUPAC name of 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one (CID 66071005) is 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one.
What is the SMILES notation for 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one?
The canonical SMILES for 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one is NCC1(Sc2cccc(F)c2)CC(=O)C1.
What is the InChIKey of 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one?
The InChIKey is CWXCCWNWHYOCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS/c12-8-2-1-3-10(4-8)15-11(7-13)5-9(14)6-11/h1-4H,5-7,13H2.
What are the key properties of 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one?
3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one has a molecular weight of 225.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-(3-fluorophenyl)sulfanylcyclobutan-1-one is sourced from PubChem (CID 66071005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).