4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid

C13H17NO2S2 — CID 57164748

IUPAC4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid
SMILESCC(CC(N)c1cc2ccccc2s1)CS(=O)O
InChIInChI=1S/C13H17NO2S2/c1-9(8-18(15)16)6-11(14)13-7-10-4-2-3-5-12(10)17-13/h2-5,7,9,11H,6,8,14H2,1H3,(H,15,16)
InChIKeyUVIYMGMBPUETCH-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.15
Rot. Bonds5

About 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid

4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid (PubChem CID 57164748) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid.

Molecular Properties

Compound Name4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid
PubChem CID57164748
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid
SMILESCC(CC(N)c1cc2ccccc2s1)CS(=O)O
InChIInChI=1S/C13H17NO2S2/c1-9(8-18(15)16)6-11(14)13-7-10-4-2-3-5-12(10)17-13/h2-5,7,9,11H,6,8,14H2,1H3,(H,15,16)
InChIKeyUVIYMGMBPUETCH-UHFFFAOYSA-N
XLogP3.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-2-yl)-3-methylbutan-1-amine
CID 115782410
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
CID 114976256
1-(1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 115844225
2-(1-benzothiophen-2-yl)-4-methylpentan-3-amine
CID 114911206
N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CID 158690379
3-(1-benzothiophen-2-yl)butan-2-ol
CID 67935656
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
potassium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;hydride
CID 173208047
1-(1-benzothiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 114193144
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid?
The IUPAC name of 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid (CID 57164748) is 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid.
What is the SMILES notation for 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid?
The canonical SMILES for 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid is CC(CC(N)c1cc2ccccc2s1)CS(=O)O.
What is the InChIKey of 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid?
The InChIKey is UVIYMGMBPUETCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-9(8-18(15)16)6-11(14)13-7-10-4-2-3-5-12(10)17-13/h2-5,7,9,11H,6,8,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid?
4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid has a molecular weight of 283.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1-benzothiophen-2-yl)-2-methylbutane-1-sulfinic acid is sourced from PubChem (CID 57164748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).