3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine

C10H13F2NS — CID 61385791

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
SMILESCNCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C10H13F2NS/c1-13-5-2-6-14-8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3
InChIKeyJOBATKPEJXTKBC-UHFFFAOYSA-N
MW217.28 g/mol
LogP2.67
Rot. Bonds5

About 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine

3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine (PubChem CID 61385791) has the molecular formula C10H13F2NS and a molecular weight of 217.28 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
PubChem CID61385791
Molecular FormulaC10H13F2NS
Molecular Weight217.28 g/mol
Exact Mass217.07
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
SMILESCNCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C10H13F2NS/c1-13-5-2-6-14-8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3
InChIKeyJOBATKPEJXTKBC-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 52.67
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

2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide
CID 119432812
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689
5-(3,4-difluorophenyl)sulfanylpentan-2-one
CID 43425972
5-(3,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615787
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 62576561
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
5-[3-(methylamino)propylsulfanyl]pyridin-2-amine
CID 106318328
4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43224909

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine (CID 61385791) is 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine is CNCCCSc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine?
The InChIKey is JOBATKPEJXTKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NS/c1-13-5-2-6-14-8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine?
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine has a molecular weight of 217.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine is sourced from PubChem (CID 61385791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).