3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol

C12H20BrNOS2 — CID 66103542

IUPAC3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol
SMILESCCC(N)C(SCC(C)CO)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNOS2/c1-3-10(14)12(17-6-8(2)5-15)11-4-9(13)7-16-11/h4,7-8,10,12,15H,3,5-6,14H2,1-2H3
InChIKeyMVKZICLJYMVEKS-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.65
Rot. Bonds7

About 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol

3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66103542) has the molecular formula C12H20BrNOS2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol
PubChem CID66103542
Molecular FormulaC12H20BrNOS2
Molecular Weight338.34 g/mol
Exact Mass337.02
IUPAC Name3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol
SMILESCCC(N)C(SCC(C)CO)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNOS2/c1-3-10(14)12(17-6-8(2)5-15)11-4-9(13)7-16-11/h4,7-8,10,12,15H,3,5-6,14H2,1-2H3
InChIKeyMVKZICLJYMVEKS-UHFFFAOYSA-N
XLogP3.65
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol
CID 66103320
1-(2-bromophenyl)sulfanyl-1-(4-bromothiophen-2-yl)butan-2-amine
CID 63537578
1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine
CID 114000683
1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
CID 65043376
2,3-diamino-3-(4-bromothiophen-2-yl)propan-1-ol
CID 116942398
3-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-1-ol
CID 107167314
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
(2S)-2-[[(1R)-1-(4-bromothiophen-2-yl)ethyl]amino]propan-1-ol
CID 124626932
2-(4-bromothiophen-2-yl)-2-(butan-2-ylamino)ethanol
CID 61348164
(1S)-1-(4-bromothiophen-2-yl)ethanamine;hydrochloride
CID 155903190
4-bromo-2-pentan-3-ylthiophene
CID 82390181
3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785787

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol (CID 66103542) is 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol is CCC(N)C(SCC(C)CO)c1cc(Br)cs1.
What is the InChIKey of 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is MVKZICLJYMVEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS2/c1-3-10(14)12(17-6-8(2)5-15)11-4-9(13)7-16-11/h4,7-8,10,12,15H,3,5-6,14H2,1-2H3.
What are the key properties of 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol?
3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 338.34 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66103542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).