(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine

C11H15NS — CID 55295815

IUPAC(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1ccccc1SC
InChIInChI=1S/C11H15NS/c1-3-6-10(12)9-7-4-5-8-11(9)13-2/h3-5,7-8,10H,1,6,12H2,2H3/t10-/m1/s1
InChIKeyHSBSDZXETHFIFB-SNVBAGLBSA-N
MW193.31 g/mol
LogP2.98
Rot. Bonds4

About (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine

(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine (PubChem CID 55295815) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
PubChem CID55295815
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1ccccc1SC
InChIInChI=1S/C11H15NS/c1-3-6-10(12)9-7-4-5-8-11(9)13-2/h3-5,7-8,10H,1,6,12H2,2H3/t10-/m1/s1
InChIKeyHSBSDZXETHFIFB-SNVBAGLBSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.98
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-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388
(1S)-1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55270848
1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55273070
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine
CID 171221750
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
CID 55295901
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893
4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine
CID 105039765
1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine
CID 55272095
(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride
CID 171206886

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine?
The IUPAC name of (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine (CID 55295815) is (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine.
What is the SMILES notation for (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine?
The canonical SMILES for (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine is C=CC[C@@H](N)c1ccccc1SC.
What is the InChIKey of (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine?
The InChIKey is HSBSDZXETHFIFB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NS/c1-3-6-10(12)9-7-4-5-8-11(9)13-2/h3-5,7-8,10H,1,6,12H2,2H3/t10-/m1/s1.
What are the key properties of (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine?
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine has a molecular weight of 193.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine is sourced from PubChem (CID 55295815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).