5-(3,4-difluorophenyl)sulfanylpentan-2-amine

C11H15F2NS — CID 64615787

IUPAC5-(3,4-difluorophenyl)sulfanylpentan-2-amine
SMILESCC(N)CCCSc1ccc(F)c(F)c1
InChIInChI=1S/C11H15F2NS/c1-8(14)3-2-6-15-9-4-5-10(12)11(13)7-9/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyLQXZRKQFHGOSEH-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.18
Rot. Bonds5

About 5-(3,4-difluorophenyl)sulfanylpentan-2-amine

5-(3,4-difluorophenyl)sulfanylpentan-2-amine (PubChem CID 64615787) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)sulfanylpentan-2-amine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)sulfanylpentan-2-amine
PubChem CID64615787
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name5-(3,4-difluorophenyl)sulfanylpentan-2-amine
SMILESCC(N)CCCSc1ccc(F)c(F)c1
InChIInChI=1S/C11H15F2NS/c1-8(14)3-2-6-15-9-4-5-10(12)11(13)7-9/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyLQXZRKQFHGOSEH-UHFFFAOYSA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.18
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

5-(2,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615173
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 61385791
2-amino-4-(3,4-difluorophenyl)sulfanylbutanamide
CID 63033564
5-(3,4-difluorophenyl)sulfanylpentan-2-one
CID 43425972
4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol
CID 64819699
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417
ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
CID 63033565
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
1-chloro-2-fluoro-4-(3-methylbutylsulfanyl)benzene
CID 142501814
4-(2-aminopropylsulfanyl)-2-fluoroaniline
CID 102689536

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)sulfanylpentan-2-amine?
The IUPAC name of 5-(3,4-difluorophenyl)sulfanylpentan-2-amine (CID 64615787) is 5-(3,4-difluorophenyl)sulfanylpentan-2-amine.
What is the SMILES notation for 5-(3,4-difluorophenyl)sulfanylpentan-2-amine?
The canonical SMILES for 5-(3,4-difluorophenyl)sulfanylpentan-2-amine is CC(N)CCCSc1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)sulfanylpentan-2-amine?
The InChIKey is LQXZRKQFHGOSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c1-8(14)3-2-6-15-9-4-5-10(12)11(13)7-9/h4-5,7-8H,2-3,6,14H2,1H3.
What are the key properties of 5-(3,4-difluorophenyl)sulfanylpentan-2-amine?
5-(3,4-difluorophenyl)sulfanylpentan-2-amine has a molecular weight of 231.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)sulfanylpentan-2-amine is sourced from PubChem (CID 64615787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).