4-[2-(4-fluorobutyl)phenyl]thian-4-amine

C15H22FNS — CID 67790448

IUPAC4-[2-(4-fluorobutyl)phenyl]thian-4-amine
SMILESNC1(c2ccccc2CCCCF)CCSCC1
InChIInChI=1S/C15H22FNS/c16-10-4-3-6-13-5-1-2-7-14(13)15(17)8-11-18-12-9-15/h1-2,5,7H,3-4,6,8-12,17H2
InChIKeyQWYMFZWHKAKATI-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.66
Rot. Bonds5

About 4-[2-(4-fluorobutyl)phenyl]thian-4-amine

4-[2-(4-fluorobutyl)phenyl]thian-4-amine (PubChem CID 67790448) has the molecular formula C15H22FNS and a molecular weight of 267.41 g/mol. Its IUPAC name is 4-[2-(4-fluorobutyl)phenyl]thian-4-amine.

Molecular Properties

Compound Name4-[2-(4-fluorobutyl)phenyl]thian-4-amine
PubChem CID67790448
Molecular FormulaC15H22FNS
Molecular Weight267.41 g/mol
Exact Mass267.15
IUPAC Name4-[2-(4-fluorobutyl)phenyl]thian-4-amine
SMILESNC1(c2ccccc2CCCCF)CCSCC1
InChIInChI=1S/C15H22FNS/c16-10-4-3-6-13-5-1-2-7-14(13)15(17)8-11-18-12-9-15/h1-2,5,7H,3-4,6,8-12,17H2
InChIKeyQWYMFZWHKAKATI-UHFFFAOYSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorobutyl)phenyl]thian-4-amine?
The IUPAC name of 4-[2-(4-fluorobutyl)phenyl]thian-4-amine (CID 67790448) is 4-[2-(4-fluorobutyl)phenyl]thian-4-amine.
What is the SMILES notation for 4-[2-(4-fluorobutyl)phenyl]thian-4-amine?
The canonical SMILES for 4-[2-(4-fluorobutyl)phenyl]thian-4-amine is NC1(c2ccccc2CCCCF)CCSCC1.
What is the InChIKey of 4-[2-(4-fluorobutyl)phenyl]thian-4-amine?
The InChIKey is QWYMFZWHKAKATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNS/c16-10-4-3-6-13-5-1-2-7-14(13)15(17)8-11-18-12-9-15/h1-2,5,7H,3-4,6,8-12,17H2.
What are the key properties of 4-[2-(4-fluorobutyl)phenyl]thian-4-amine?
4-[2-(4-fluorobutyl)phenyl]thian-4-amine has a molecular weight of 267.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorobutyl)phenyl]thian-4-amine is sourced from PubChem (CID 67790448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).