1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol

C15H21NO2S2 — CID 106249456

IUPAC1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNC(c1cccs1)c1cccs1
InChIInChI=1S/C15H21NO2S2/c1-15(17,7-8-18-2)11-16-14(12-5-3-9-19-12)13-6-4-10-20-13/h3-6,9-10,14,16-17H,7-8,11H2,1-2H3
InChIKeyACUVASCJXPNDSO-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.28
Rot. Bonds8

About 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol

1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol (PubChem CID 106249456) has the molecular formula C15H21NO2S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
PubChem CID106249456
Molecular FormulaC15H21NO2S2
Molecular Weight311.47 g/mol
Exact Mass311.10
IUPAC Name1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNC(c1cccs1)c1cccs1
InChIInChI=1S/C15H21NO2S2/c1-15(17,7-8-18-2)11-16-14(12-5-3-9-19-12)13-6-4-10-20-13/h3-6,9-10,14,16-17H,7-8,11H2,1-2H3
InChIKeyACUVASCJXPNDSO-UHFFFAOYSA-N
XLogP3.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(dithiophen-2-ylmethyl)-2-methoxyethanamine
CID 43756292
3-(dithiophen-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 115359283
N-(2-hydroxy-4-methoxy-2-methylbutyl)thiophene-2-sulfonamide
CID 103835023
1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 107167459
4-methoxy-2-methyl-1-[(2,2,2-trifluoro-1-phenylethyl)amino]butan-2-ol
CID 106254567
N'-(dithiophen-2-ylmethyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 43758923
N-(dithiophen-2-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843433
2-methyl-1-(1-thiophen-2-ylpropylamino)butan-2-ol
CID 65107804
2-methoxy-N-[phenyl(thiophen-2-yl)methyl]ethanamine
CID 113220352
4-methoxy-1-[1-(4-methoxyphenyl)ethylamino]-2-methylbutan-2-ol
CID 103784299
N-(dithiophen-2-ylmethyl)-2,2-dimethoxyethanamine
CID 60816965
1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 102976607

Frequently Asked Questions

What is the IUPAC name of 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol (CID 106249456) is 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNC(c1cccs1)c1cccs1.
What is the InChIKey of 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol?
The InChIKey is ACUVASCJXPNDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S2/c1-15(17,7-8-18-2)11-16-14(12-5-3-9-19-12)13-6-4-10-20-13/h3-6,9-10,14,16-17H,7-8,11H2,1-2H3.
What are the key properties of 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol?
1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol has a molecular weight of 311.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 106249456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).