(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride

C9H15BrClNOS — CID 171222868

IUPAC(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride
SMILESCc1cc([C@@H](N)CCCO)sc1Br.Cl
InChIInChI=1S/C9H14BrNOS.ClH/c1-6-5-8(13-9(6)10)7(11)3-2-4-12;/h5,7,12H,2-4,11H2,1H3;1H/t7-;/m0./s1
InChIKeyIPRKNPMXPGPSKW-FJXQXJEOSA-N
MW300.65 g/mol
LogP3.01
Rot. Bonds4

About (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride

(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride (PubChem CID 171222868) has the molecular formula C9H15BrClNOS and a molecular weight of 300.65 g/mol. Its IUPAC name is (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride
PubChem CID171222868
Molecular FormulaC9H15BrClNOS
Molecular Weight300.65 g/mol
Exact Mass298.97
IUPAC Name(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride
SMILESCc1cc([C@@H](N)CCCO)sc1Br.Cl
InChIInChI=1S/C9H14BrNOS.ClH/c1-6-5-8(13-9(6)10)7(11)3-2-4-12;/h5,7,12H,2-4,11H2,1H3;1H/t7-;/m0./s1
InChIKeyIPRKNPMXPGPSKW-FJXQXJEOSA-N
XLogP3.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.65
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-amino-4-(4,5-dibromothiophen-2-yl)butan-1-ol;hydrochloride
CID 171215570
1-(5-bromo-4-methylthiophen-2-yl)-4-methoxybutan-1-amine
CID 105055102
(4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride
CID 171221924
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-3,3-difluoropropan-1-amine
CID 171313610
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine;hydrochloride
CID 171203275
4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanamide
CID 79991570
1-(5-bromo-4-methylthiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 79992064
1-(5-bromo-4-methylthiophen-2-yl)-3,3,3-trifluoropropan-1-amine
CID 79990885
(4R)-4-amino-4-(4-bromothiophen-2-yl)butan-1-ol;hydrochloride
CID 171198523
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine
CID 130055202
1-(5-bromo-4-methylthiophen-2-yl)-2-propan-2-yloxyethanamine
CID 105013420
ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate
CID 79991140

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride (CID 171222868) is (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride is Cc1cc([C@@H](N)CCCO)sc1Br.Cl.
What is the InChIKey of (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride?
The InChIKey is IPRKNPMXPGPSKW-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H14BrNOS.ClH/c1-6-5-8(13-9(6)10)7(11)3-2-4-12;/h5,7,12H,2-4,11H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride?
(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride has a molecular weight of 300.65 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171222868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).