2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine

C13H24FNOS — CID 112566977

IUPAC2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
SMILESCC(C)C(F)(CN)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H24FNOS/c1-10(2)13(14,8-15)11-3-5-16-12(7-11)4-6-17-9-12/h10-11H,3-9,15H2,1-2H3
InChIKeyOTEHJRLHOQUDRE-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.61
Rot. Bonds3

About 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine

2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine (PubChem CID 112566977) has the molecular formula C13H24FNOS and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine.

Molecular Properties

Compound Name2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
PubChem CID112566977
Molecular FormulaC13H24FNOS
Molecular Weight261.41 g/mol
Exact Mass261.16
IUPAC Name2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
SMILESCC(C)C(F)(CN)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H24FNOS/c1-10(2)13(14,8-15)11-3-5-16-12(7-11)4-6-17-9-12/h10-11H,3-9,15H2,1-2H3
InChIKeyOTEHJRLHOQUDRE-UHFFFAOYSA-N
XLogP2.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The IUPAC name of 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine (CID 112566977) is 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine.
What is the SMILES notation for 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The canonical SMILES for 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine is CC(C)C(F)(CN)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The InChIKey is OTEHJRLHOQUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNOS/c1-10(2)13(14,8-15)11-3-5-16-12(7-11)4-6-17-9-12/h10-11H,3-9,15H2,1-2H3.
What are the key properties of 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine is sourced from PubChem (CID 112566977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).