3-fluoro-3-(thian-4-yl)butan-2-amine

C9H18FNS — CID 105445586

IUPAC3-fluoro-3-(thian-4-yl)butan-2-amine
SMILESCC(N)C(C)(F)C1CCSCC1
InChIInChI=1S/C9H18FNS/c1-7(11)9(2,10)8-3-5-12-6-4-8/h7-8H,3-6,11H2,1-2H3
InChIKeyLTORAEUKFLKQOU-UHFFFAOYSA-N
MW191.31 g/mol
LogP2.20
Rot. Bonds2

About 3-fluoro-3-(thian-4-yl)butan-2-amine

3-fluoro-3-(thian-4-yl)butan-2-amine (PubChem CID 105445586) has the molecular formula C9H18FNS and a molecular weight of 191.31 g/mol. Its IUPAC name is 3-fluoro-3-(thian-4-yl)butan-2-amine.

Molecular Properties

Compound Name3-fluoro-3-(thian-4-yl)butan-2-amine
PubChem CID105445586
Molecular FormulaC9H18FNS
Molecular Weight191.31 g/mol
Exact Mass191.11
IUPAC Name3-fluoro-3-(thian-4-yl)butan-2-amine
SMILESCC(N)C(C)(F)C1CCSCC1
InChIInChI=1S/C9H18FNS/c1-7(11)9(2,10)8-3-5-12-6-4-8/h7-8H,3-6,11H2,1-2H3
InChIKeyLTORAEUKFLKQOU-UHFFFAOYSA-N
XLogP2.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(thian-4-yl)butan-2-amine?
The IUPAC name of 3-fluoro-3-(thian-4-yl)butan-2-amine (CID 105445586) is 3-fluoro-3-(thian-4-yl)butan-2-amine.
What is the SMILES notation for 3-fluoro-3-(thian-4-yl)butan-2-amine?
The canonical SMILES for 3-fluoro-3-(thian-4-yl)butan-2-amine is CC(N)C(C)(F)C1CCSCC1.
What is the InChIKey of 3-fluoro-3-(thian-4-yl)butan-2-amine?
The InChIKey is LTORAEUKFLKQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNS/c1-7(11)9(2,10)8-3-5-12-6-4-8/h7-8H,3-6,11H2,1-2H3.
What are the key properties of 3-fluoro-3-(thian-4-yl)butan-2-amine?
3-fluoro-3-(thian-4-yl)butan-2-amine has a molecular weight of 191.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(thian-4-yl)butan-2-amine is sourced from PubChem (CID 105445586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).