3-fluoro-3-(thian-3-yl)butan-1-amine

C9H18FNS — CID 105445588

IUPAC3-fluoro-3-(thian-3-yl)butan-1-amine
SMILESCC(F)(CCN)C1CCCSC1
InChIInChI=1S/C9H18FNS/c1-9(10,4-5-11)8-3-2-6-12-7-8/h8H,2-7,11H2,1H3
InChIKeyPTSDYAVYVOZDED-UHFFFAOYSA-N
MW191.31 g/mol
LogP2.21
Rot. Bonds3

About 3-fluoro-3-(thian-3-yl)butan-1-amine

3-fluoro-3-(thian-3-yl)butan-1-amine (PubChem CID 105445588) has the molecular formula C9H18FNS and a molecular weight of 191.31 g/mol. Its IUPAC name is 3-fluoro-3-(thian-3-yl)butan-1-amine.

Molecular Properties

Compound Name3-fluoro-3-(thian-3-yl)butan-1-amine
PubChem CID105445588
Molecular FormulaC9H18FNS
Molecular Weight191.31 g/mol
Exact Mass191.11
IUPAC Name3-fluoro-3-(thian-3-yl)butan-1-amine
SMILESCC(F)(CCN)C1CCCSC1
InChIInChI=1S/C9H18FNS/c1-9(10,4-5-11)8-3-2-6-12-7-8/h8H,2-7,11H2,1H3
InChIKeyPTSDYAVYVOZDED-UHFFFAOYSA-N
XLogP2.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.31
LogP ≤ 52.21
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-3-yl)butan-1-amine?
The IUPAC name of 3-fluoro-3-(thian-3-yl)butan-1-amine (CID 105445588) is 3-fluoro-3-(thian-3-yl)butan-1-amine.
What is the SMILES notation for 3-fluoro-3-(thian-3-yl)butan-1-amine?
The canonical SMILES for 3-fluoro-3-(thian-3-yl)butan-1-amine is CC(F)(CCN)C1CCCSC1.
What is the InChIKey of 3-fluoro-3-(thian-3-yl)butan-1-amine?
The InChIKey is PTSDYAVYVOZDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNS/c1-9(10,4-5-11)8-3-2-6-12-7-8/h8H,2-7,11H2,1H3.
What are the key properties of 3-fluoro-3-(thian-3-yl)butan-1-amine?
3-fluoro-3-(thian-3-yl)butan-1-amine has a molecular weight of 191.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(thian-3-yl)butan-1-amine is sourced from PubChem (CID 105445588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).