N-(4,4,4-trifluorobutyl)thian-4-amine

C9H16F3NS — CID 79038721

IUPACN-(4,4,4-trifluorobutyl)thian-4-amine
SMILESFC(F)(F)CCCNC1CCSCC1
InChIInChI=1S/C9H16F3NS/c10-9(11,12)4-1-5-13-8-2-6-14-7-3-8/h8,13H,1-7H2
InChIKeyHRBRTMAKRDMSIB-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.81
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)thian-4-amine

N-(4,4,4-trifluorobutyl)thian-4-amine (PubChem CID 79038721) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)thian-4-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)thian-4-amine
PubChem CID79038721
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC NameN-(4,4,4-trifluorobutyl)thian-4-amine
SMILESFC(F)(F)CCCNC1CCSCC1
InChIInChI=1S/C9H16F3NS/c10-9(11,12)4-1-5-13-8-2-6-14-7-3-8/h8,13H,1-7H2
InChIKeyHRBRTMAKRDMSIB-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.81
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 N-(4,4,4-trifluorobutyl)thian-4-amine?
The IUPAC name of N-(4,4,4-trifluorobutyl)thian-4-amine (CID 79038721) is N-(4,4,4-trifluorobutyl)thian-4-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)thian-4-amine?
The canonical SMILES for N-(4,4,4-trifluorobutyl)thian-4-amine is FC(F)(F)CCCNC1CCSCC1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)thian-4-amine?
The InChIKey is HRBRTMAKRDMSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c10-9(11,12)4-1-5-13-8-2-6-14-7-3-8/h8,13H,1-7H2.
What are the key properties of N-(4,4,4-trifluorobutyl)thian-4-amine?
N-(4,4,4-trifluorobutyl)thian-4-amine has a molecular weight of 227.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)thian-4-amine is sourced from PubChem (CID 79038721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).