2-[3-(fluoromethyl)thian-3-yl]ethanamine

C8H16FNS — CID 115015000

IUPAC2-[3-(fluoromethyl)thian-3-yl]ethanamine
SMILESNCCC1(CF)CCCSC1
InChIInChI=1S/C8H16FNS/c9-6-8(3-4-10)2-1-5-11-7-8/h1-7,10H2
InChIKeyRBPIKTKJQQSKSI-UHFFFAOYSA-N
MW177.29 g/mol
LogP1.82
Rot. Bonds3

About 2-[3-(fluoromethyl)thian-3-yl]ethanamine

2-[3-(fluoromethyl)thian-3-yl]ethanamine (PubChem CID 115015000) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)thian-3-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(fluoromethyl)thian-3-yl]ethanamine
PubChem CID115015000
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name2-[3-(fluoromethyl)thian-3-yl]ethanamine
SMILESNCCC1(CF)CCCSC1
InChIInChI=1S/C8H16FNS/c9-6-8(3-4-10)2-1-5-11-7-8/h1-7,10H2
InChIKeyRBPIKTKJQQSKSI-UHFFFAOYSA-N
XLogP1.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)thian-3-yl]ethanamine?
The IUPAC name of 2-[3-(fluoromethyl)thian-3-yl]ethanamine (CID 115015000) is 2-[3-(fluoromethyl)thian-3-yl]ethanamine.
What is the SMILES notation for 2-[3-(fluoromethyl)thian-3-yl]ethanamine?
The canonical SMILES for 2-[3-(fluoromethyl)thian-3-yl]ethanamine is NCCC1(CF)CCCSC1.
What is the InChIKey of 2-[3-(fluoromethyl)thian-3-yl]ethanamine?
The InChIKey is RBPIKTKJQQSKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNS/c9-6-8(3-4-10)2-1-5-11-7-8/h1-7,10H2.
What are the key properties of 2-[3-(fluoromethyl)thian-3-yl]ethanamine?
2-[3-(fluoromethyl)thian-3-yl]ethanamine has a molecular weight of 177.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)thian-3-yl]ethanamine is sourced from PubChem (CID 115015000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).