4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine

C12H22F3NS — CID 113327031

IUPAC4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine
SMILESCC1(C)CCSCC1NCCCCC(F)(F)F
InChIInChI=1S/C12H22F3NS/c1-11(2)6-8-17-9-10(11)16-7-4-3-5-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeyJHYJHSBJTBIGOK-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.84
Rot. Bonds5

About 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine

4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine (PubChem CID 113327031) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine
PubChem CID113327031
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC Name4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine
SMILESCC1(C)CCSCC1NCCCCC(F)(F)F
InChIInChI=1S/C12H22F3NS/c1-11(2)6-8-17-9-10(11)16-7-4-3-5-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeyJHYJHSBJTBIGOK-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.84
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

1-tert-butylsulfanyl-5,5,5-trifluoro-N-propylpentan-2-amine
CID 65132245
1-tert-butylsulfanyl-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 65132953
N-(4,4,4-trifluorobutyl)thian-4-amine
CID 79038721
4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 79947770
4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine
CID 79947873
4,4-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 79948098
3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
CID 79948227
4,4-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 79948862
4,4-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 79948942
4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
CID 79952286
5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
CID 79955131
2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine
CID 79957239

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine (CID 113327031) is 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine is CC1(C)CCSCC1NCCCCC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine?
The InChIKey is JHYJHSBJTBIGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-11(2)6-8-17-9-10(11)16-7-4-3-5-12(13,14)15/h10,16H,3-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine?
4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine has a molecular weight of 269.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(5,5,5-trifluoropentyl)thian-3-amine is sourced from PubChem (CID 113327031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).