4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine

C14H18F3NS2 — CID 79948259

IUPAC4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NS2/c1-13(2)7-8-19-9-12(13)18-10-3-5-11(6-4-10)20-14(15,16)17/h3-6,12,18H,7-9H2,1-2H3
InChIKeyXSPXUAHAVMAEBX-UHFFFAOYSA-N
MW321.43 g/mol
LogP5.24
Rot. Bonds3

About 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine

4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine (PubChem CID 79948259) has the molecular formula C14H18F3NS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine
PubChem CID79948259
Molecular FormulaC14H18F3NS2
Molecular Weight321.43 g/mol
Exact Mass321.08
IUPAC Name4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NS2/c1-13(2)7-8-19-9-12(13)18-10-3-5-11(6-4-10)20-14(15,16)17/h3-6,12,18H,7-9H2,1-2H3
InChIKeyXSPXUAHAVMAEBX-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine (CID 79948259) is 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine is CC1(C)CCSCC1Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine?
The InChIKey is XSPXUAHAVMAEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS2/c1-13(2)7-8-19-9-12(13)18-10-3-5-11(6-4-10)20-14(15,16)17/h3-6,12,18H,7-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine?
4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine has a molecular weight of 321.43 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine is sourced from PubChem (CID 79948259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).