3-(2,5-difluorophenyl)sulfanylpropan-1-amine

C9H11F2NS — CID 43518914

IUPAC3-(2,5-difluorophenyl)sulfanylpropan-1-amine
SMILESNCCCSc1cc(F)ccc1F
InChIInChI=1S/C9H11F2NS/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6H,1,4-5,12H2
InChIKeyQUSKLJFVFQRDDF-UHFFFAOYSA-N
MW203.26 g/mol
LogP2.41
Rot. Bonds4

About 3-(2,5-difluorophenyl)sulfanylpropan-1-amine

3-(2,5-difluorophenyl)sulfanylpropan-1-amine (PubChem CID 43518914) has the molecular formula C9H11F2NS and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfanylpropan-1-amine
PubChem CID43518914
Molecular FormulaC9H11F2NS
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-(2,5-difluorophenyl)sulfanylpropan-1-amine
SMILESNCCCSc1cc(F)ccc1F
InChIInChI=1S/C9H11F2NS/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6H,1,4-5,12H2
InChIKeyQUSKLJFVFQRDDF-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Phenyl-2-aminoethyl sulfide
CID 37013
2-[(4-Fluorophenyl)thio]acetamide
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2-(Benzenesulfonyl)ethan-1-amine
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3-(Benzenesulfonyl)propan-1-amine
CID 5007910
(4-Fluorophenylthio)acetonitrile
CID 581375
Phenylthiopropylamine
CID 150958
Ethanamine, 2-(phenylthio)-, hydrochloride
CID 37012
3-((4-Fluorophenyl)sulfanyl)propanenitrile
CID 2530243
(2R)-1-phenylsulfanylpropan-2-amine;hydrochloride
CID 13628023
4-(Phenylthio)butan-1-amine
CID 14708924
5-(Phenylthio)pentan-1-amine
CID 15227684
2-(Phenylsulfanyl)propan-1-amine
CID 21504222

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfanylpropan-1-amine?
The IUPAC name of 3-(2,5-difluorophenyl)sulfanylpropan-1-amine (CID 43518914) is 3-(2,5-difluorophenyl)sulfanylpropan-1-amine.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfanylpropan-1-amine?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfanylpropan-1-amine is NCCCSc1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfanylpropan-1-amine?
The InChIKey is QUSKLJFVFQRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NS/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6H,1,4-5,12H2.
What are the key properties of 3-(2,5-difluorophenyl)sulfanylpropan-1-amine?
3-(2,5-difluorophenyl)sulfanylpropan-1-amine has a molecular weight of 203.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 43518914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).