2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine

C12H21NO2S2 — CID 107757782

IUPAC2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine
SMILESCC(C)CCS(=O)(=O)CCNCc1cccs1
InChIInChI=1S/C12H21NO2S2/c1-11(2)5-8-17(14,15)9-6-13-10-12-4-3-7-16-12/h3-4,7,11,13H,5-6,8-10H2,1-2H3
InChIKeyOJBGGNRVOURPGT-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.30
Rot. Bonds8

About 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine

2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 107757782) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID107757782
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine
SMILESCC(C)CCS(=O)(=O)CCNCc1cccs1
InChIInChI=1S/C12H21NO2S2/c1-11(2)5-8-17(14,15)9-6-13-10-12-4-3-7-16-12/h3-4,7,11,13H,5-6,8-10H2,1-2H3
InChIKeyOJBGGNRVOURPGT-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfonyl-N-(thiophen-2-ylmethyl)ethanamine
CID 106512489
2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 107757818
3-ethylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 65092881
2-tert-butylsulfonyl-N-(thiophen-2-ylmethyl)ethanamine
CID 115625748
(2R)-4-(thiophen-2-ylmethylamino)butan-2-ol
CID 96500236
2-propan-2-ylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 106513122
2-propan-2-ylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 62579080
N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine
CID 61151397
1-[2-(thiophen-2-ylmethylamino)ethylamino]propan-2-ol chloride
CID 53350890
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
2-[(R)-methylsulfinyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 97064689
3-methoxy-3-methyl-N-(thiophen-2-ylmethyl)butan-1-amine
CID 103019853

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine (CID 107757782) is 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine is CC(C)CCS(=O)(=O)CCNCc1cccs1.
What is the InChIKey of 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is OJBGGNRVOURPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-11(2)5-8-17(14,15)9-6-13-10-12-4-3-7-16-12/h3-4,7,11,13H,5-6,8-10H2,1-2H3.
What are the key properties of 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine?
2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 275.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfonyl)-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 107757782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).