(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine

C8H10BrNS — CID 131039487

IUPAC(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cc(C)c(Br)s1
InChIInChI=1S/C8H10BrNS/c1-3-6(10)7-4-5(2)8(9)11-7/h3-4,6H,1,10H2,2H3/t6-/m0/s1
InChIKeySDLUEIOUSSQFCL-LURJTMIESA-N
MW232.15 g/mol
LogP3.00
Rot. Bonds2

About (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine

(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine (PubChem CID 131039487) has the molecular formula C8H10BrNS and a molecular weight of 232.15 g/mol. Its IUPAC name is (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine
PubChem CID131039487
Molecular FormulaC8H10BrNS
Molecular Weight232.15 g/mol
Exact Mass230.97
IUPAC Name(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cc(C)c(Br)s1
InChIInChI=1S/C8H10BrNS/c1-3-6(10)7-4-5(2)8(9)11-7/h3-4,6H,1,10H2,2H3/t6-/m0/s1
InChIKeySDLUEIOUSSQFCL-LURJTMIESA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 53.00
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-(4,5-dibromothiophen-2-yl)prop-2-en-1-amine;hydrochloride
CID 171235170
1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-ol
CID 115814756
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247467
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine
CID 130055202
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine;hydrochloride
CID 171203275
(5-bromo-4-methylthiophen-2-yl)-(3,5-dimethylthiophen-2-yl)methanamine
CID 81156396
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-3,3-difluoropropan-1-amine
CID 171313610
1-(5-bromo-4-methylthiophen-2-yl)-3,3,3-trifluoropropan-1-amine
CID 79990885
(5-bromo-4-methylthiophen-2-yl)-cyclobutylmethanamine
CID 79996891
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171276296
(R)-(5-bromo-4-methylthiophen-2-yl)-cyclopentylmethanamine;hydrochloride
CID 171203283
1-(5-bromo-4-methylthiophen-2-yl)-2-propan-2-yloxyethanamine
CID 105013420

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine (CID 131039487) is (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine is C=C[C@H](N)c1cc(C)c(Br)s1.
What is the InChIKey of (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine?
The InChIKey is SDLUEIOUSSQFCL-LURJTMIESA-N. The full InChI is InChI=1S/C8H10BrNS/c1-3-6(10)7-4-5(2)8(9)11-7/h3-4,6H,1,10H2,2H3/t6-/m0/s1.
What are the key properties of (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine?
(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine has a molecular weight of 232.15 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 131039487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).