(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride

C15H24ClNS — CID 171234529

IUPAC(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccccc1SC(C)(C)C.Cl
InChIInChI=1S/C15H23NS.ClH/c1-11(2)10-13(16)12-8-6-7-9-14(12)17-15(3,4)5;/h6-9,13H,1,10,16H2,2-5H3;1H/t13-;/m0./s1
InChIKeyJIZWYKZIJFRVGU-ZOWNYOTGSA-N
MW285.88 g/mol
LogP4.97
Rot. Bonds4

About (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride

(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171234529) has the molecular formula C15H24ClNS and a molecular weight of 285.88 g/mol. Its IUPAC name is (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171234529
Molecular FormulaC15H24ClNS
Molecular Weight285.88 g/mol
Exact Mass285.13
IUPAC Name(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccccc1SC(C)(C)C.Cl
InChIInChI=1S/C15H23NS.ClH/c1-11(2)10-13(16)12-8-6-7-9-14(12)17-15(3,4)5;/h6-9,13H,1,10,16H2,2-5H3;1H/t13-;/m0./s1
InChIKeyJIZWYKZIJFRVGU-ZOWNYOTGSA-N
XLogP4.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.88
LogP ≤ 54.97
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

(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
CID 171234540
(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
CID 171234486
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
CID 171260201
(4R)-4-amino-4-(2-tert-butylsulfanylphenyl)butan-1-ol
CID 171214909
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171244579
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1R)-1-(2-tert-butylsulfanylphenyl)butane-1,4-diamine
CID 171214856
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
CID 171271209
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171234529) is (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1ccccc1SC(C)(C)C.Cl.
What is the InChIKey of (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is JIZWYKZIJFRVGU-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23NS.ClH/c1-11(2)10-13(16)12-8-6-7-9-14(12)17-15(3,4)5;/h6-9,13H,1,10,16H2,2-5H3;1H/t13-;/m0./s1.
What are the key properties of (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 285.88 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171234529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).