6-(2,4-difluorophenyl)sulfanylhexan-3-amine

C12H17F2NS — CID 106808157

IUPAC6-(2,4-difluorophenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1ccc(F)cc1F
InChIInChI=1S/C12H17F2NS/c1-2-10(15)4-3-7-16-12-6-5-9(13)8-11(12)14/h5-6,8,10H,2-4,7,15H2,1H3
InChIKeyDLQZRRUTULGTPR-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.57
Rot. Bonds6

About 6-(2,4-difluorophenyl)sulfanylhexan-3-amine

6-(2,4-difluorophenyl)sulfanylhexan-3-amine (PubChem CID 106808157) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfanylhexan-3-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)sulfanylhexan-3-amine
PubChem CID106808157
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name6-(2,4-difluorophenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1ccc(F)cc1F
InChIInChI=1S/C12H17F2NS/c1-2-10(15)4-3-7-16-12-6-5-9(13)8-11(12)14/h5-6,8,10H,2-4,7,15H2,1H3
InChIKeyDLQZRRUTULGTPR-UHFFFAOYSA-N
XLogP3.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.57
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
2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434
6-(2,4-difluorophenoxy)hexan-3-amine
CID 106800648
1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene
CID 63500217
6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
CID 106808220
6-(2-methylphenyl)sulfanylhexan-3-amine
CID 106808325
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159
N-[2-(2,4-difluorophenyl)sulfanylethyl]propan-1-amine
CID 61385821
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280
(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine
CID 63370280
5-(2,4-difluorophenyl)sulfanyl-N'-hydroxypentanimidamide
CID 109374829
1-[4-(2,4-difluorophenyl)sulfanylphenyl]butan-2-amine
CID 63819664

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)sulfanylhexan-3-amine?
The IUPAC name of 6-(2,4-difluorophenyl)sulfanylhexan-3-amine (CID 106808157) is 6-(2,4-difluorophenyl)sulfanylhexan-3-amine.
What is the SMILES notation for 6-(2,4-difluorophenyl)sulfanylhexan-3-amine?
The canonical SMILES for 6-(2,4-difluorophenyl)sulfanylhexan-3-amine is CCC(N)CCCSc1ccc(F)cc1F.
What is the InChIKey of 6-(2,4-difluorophenyl)sulfanylhexan-3-amine?
The InChIKey is DLQZRRUTULGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-2-10(15)4-3-7-16-12-6-5-9(13)8-11(12)14/h5-6,8,10H,2-4,7,15H2,1H3.
What are the key properties of 6-(2,4-difluorophenyl)sulfanylhexan-3-amine?
6-(2,4-difluorophenyl)sulfanylhexan-3-amine has a molecular weight of 245.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)sulfanylhexan-3-amine is sourced from PubChem (CID 106808157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).