2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

C13H21NO2S2 — CID 75381775

IUPAC2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CNC(=O)CS(=O)CCC(C)C
InChIInChI=1S/C13H21NO2S2/c1-10(2)5-7-18(16)9-13(15)14-8-12-11(3)4-6-17-12/h4,6,10H,5,7-9H2,1-3H3,(H,14,15)
InChIKeyGQQDOZUQDLTGMB-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.47
Rot. Bonds7

About 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 75381775) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID75381775
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CNC(=O)CS(=O)CCC(C)C
InChIInChI=1S/C13H21NO2S2/c1-10(2)5-7-18(16)9-13(15)14-8-12-11(3)4-6-17-12/h4,6,10H,5,7-9H2,1-3H3,(H,14,15)
InChIKeyGQQDOZUQDLTGMB-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methylhexan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 78880733
5-amino-N-[(3-methylthiophen-2-yl)methyl]hexanamide
CID 82851695
2-[3-hydroxybutyl(methyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 111496842
3-cyano-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115173840
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782
2-[(R)-[4-(methoxymethyl)phenyl]sulfinyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 97073247
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115588265
4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 32958843
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 111454882
2-amino-2-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide;hydrochloride
CID 119280432
5-amino-2-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
CID 104685344
1,1-dimethyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 115579180

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 75381775) is 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CNC(=O)CS(=O)CCC(C)C.
What is the InChIKey of 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is GQQDOZUQDLTGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-10(2)5-7-18(16)9-13(15)14-8-12-11(3)4-6-17-12/h4,6,10H,5,7-9H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 287.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 75381775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).