(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride

C12H18ClNO2S — CID 171217926

IUPAC(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C12H17NO2S.ClH/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15;/h4-7,12H,1,8,13H2,2-3H3;1H/t12-;/m0./s1
InChIKeyQPKREKMGXNDZER-YDALLXLXSA-N
MW275.80 g/mol
LogP2.48
Rot. Bonds4

About (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride

(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171217926) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171217926
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C12H17NO2S.ClH/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15;/h4-7,12H,1,8,13H2,2-3H3;1H/t12-;/m0./s1
InChIKeyQPKREKMGXNDZER-YDALLXLXSA-N
XLogP2.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
(1R)-1-(4-iodophenyl)-3-methylbut-3-en-1-amine
CID 130815078
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
(1R)-1-(4-ethylphenyl)-3-methylbut-3-en-1-amine
CID 171211237
1-(4-methylsulfonylphenyl)pentan-1-amine;hydrochloride
CID 162344236

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride (CID 171217926) is (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is QPKREKMGXNDZER-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17NO2S.ClH/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15;/h4-7,12H,1,8,13H2,2-3H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride?
(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 275.80 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171217926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).