3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine

C10H13ClFNOS — CID 102864618

IUPAC3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine
SMILESNCCCS(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C10H13ClFNOS/c11-9-4-1-3-8(10(9)12)7-15(14)6-2-5-13/h1,3-4H,2,5-7,13H2
InChIKeyZSPUHAOIFLZNEY-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.08
Rot. Bonds5

About 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine

3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine (PubChem CID 102864618) has the molecular formula C10H13ClFNOS and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine
PubChem CID102864618
Molecular FormulaC10H13ClFNOS
Molecular Weight249.74 g/mol
Exact Mass249.04
IUPAC Name3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine
SMILESNCCCS(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C10H13ClFNOS/c11-9-4-1-3-8(10(9)12)7-15(14)6-2-5-13/h1,3-4H,2,5-7,13H2
InChIKeyZSPUHAOIFLZNEY-UHFFFAOYSA-N
XLogP2.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
CID 103291326
3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propan-1-amine
CID 102621904
3-(3-chloro-2-fluorophenyl)propan-1-amine
CID 53434310
1-chloro-2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]benzene
CID 102862309
3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
CID 107350497
3-[(2-chlorophenyl)methylsulfinyl]-1-(4-fluorophenyl)propan-1-one
CID 103291170
[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 107767482
2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 102864583
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110
3-(3-aminopropylsulfinylmethyl)pyridine-2-carbonitrile
CID 81187209

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine (CID 102864618) is 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine is NCCCS(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine?
The InChIKey is ZSPUHAOIFLZNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNOS/c11-9-4-1-3-8(10(9)12)7-15(14)6-2-5-13/h1,3-4H,2,5-7,13H2.
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine?
3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine has a molecular weight of 249.74 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine is sourced from PubChem (CID 102864618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).