(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine

C12H14F3NS — CID 171226844

IUPAC(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NS/c1-8(2)7-11(16)9-3-5-10(6-4-9)17-12(13,14)15/h3-6,11H,1,7,16H2,2H3/t11-/m0/s1
InChIKeyFNPMHSAOBJBXAQ-NSHDSACASA-N
MW261.31 g/mol
LogP4.26
Rot. Bonds4

About (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine

(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine (PubChem CID 171226844) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
PubChem CID171226844
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NS/c1-8(2)7-11(16)9-3-5-10(6-4-9)17-12(13,14)15/h3-6,11H,1,7,16H2,2H3/t11-/m0/s1
InChIKeyFNPMHSAOBJBXAQ-NSHDSACASA-N
XLogP4.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226815
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
(1R)-1-(4-iodophenyl)-3-methylbut-3-en-1-amine
CID 130815078
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171228277
(1R)-1-(4-ethylphenyl)-3-methylbut-3-en-1-amine
CID 171211237
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
CID 171207247

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine?
The IUPAC name of (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine (CID 171226844) is (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine?
The canonical SMILES for (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine is C=C(C)C[C@H](N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine?
The InChIKey is FNPMHSAOBJBXAQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3NS/c1-8(2)7-11(16)9-3-5-10(6-4-9)17-12(13,14)15/h3-6,11H,1,7,16H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine?
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine has a molecular weight of 261.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 171226844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).