3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine

C12H21NOS2 — CID 84595589

IUPAC3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
SMILESCc1ccc(C(C)NCCC(C)S(C)=O)s1
InChIInChI=1S/C12H21NOS2/c1-9-5-6-12(15-9)11(3)13-8-7-10(2)16(4)14/h5-6,10-11,13H,7-8H2,1-4H3
InChIKeyRKHYJZHXIBQOFN-UHFFFAOYSA-N
MW259.44 g/mol
LogP2.86
Rot. Bonds6

About 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine

3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine (PubChem CID 84595589) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
PubChem CID84595589
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
SMILESCc1ccc(C(C)NCCC(C)S(C)=O)s1
InChIInChI=1S/C12H21NOS2/c1-9-5-6-12(15-9)11(3)13-8-7-10(2)16(4)14/h5-6,10-11,13H,7-8H2,1-4H3
InChIKeyRKHYJZHXIBQOFN-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluoroethyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 80694036
2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]ethanol
CID 93025500
N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 24705103
3,3-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
CID 61473830
N-[1-(5-methylthiophen-2-yl)ethyl]hexan-1-amine
CID 43109777
N-[1-(5-methylthiophen-2-yl)ethyl]nonan-1-amine
CID 63490848
N-[1-(5-methylthiophen-2-yl)ethyl]heptan-1-amine
CID 63455494
3-methylsulfanyl-N-[1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 61473463
3-[1-(5-methylthiophen-2-yl)ethylamino]-N-propan-2-ylpropanamide
CID 55098145
6-[1-(5-methylthiophen-2-yl)ethylamino]hexan-3-ol
CID 115891820
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348963
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348956

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine (CID 84595589) is 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine is Cc1ccc(C(C)NCCC(C)S(C)=O)s1.
What is the InChIKey of 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine?
The InChIKey is RKHYJZHXIBQOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-9-5-6-12(15-9)11(3)13-8-7-10(2)16(4)14/h5-6,10-11,13H,7-8H2,1-4H3.
What are the key properties of 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine?
3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine has a molecular weight of 259.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine is sourced from PubChem (CID 84595589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).