1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one

C9H13NOS3 — CID 103526629

IUPAC1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(SC)c(SC)c1N
InChIInChI=1S/C9H13NOS3/c1-4-5(11)7-6(10)8(12-2)9(13-3)14-7/h4,10H2,1-3H3
InChIKeyJQOPHCCANANIJW-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.37
Rot. Bonds4

About 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one

1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one (PubChem CID 103526629) has the molecular formula C9H13NOS3 and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one
PubChem CID103526629
Molecular FormulaC9H13NOS3
Molecular Weight247.41 g/mol
Exact Mass247.02
IUPAC Name1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(SC)c(SC)c1N
InChIInChI=1S/C9H13NOS3/c1-4-5(11)7-6(10)8(12-2)9(13-3)14-7/h4,10H2,1-3H3
InChIKeyJQOPHCCANANIJW-UHFFFAOYSA-N
XLogP3.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one (CID 103526629) is 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one is CCC(=O)c1sc(SC)c(SC)c1N.
What is the InChIKey of 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one?
The InChIKey is JQOPHCCANANIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS3/c1-4-5(11)7-6(10)8(12-2)9(13-3)14-7/h4,10H2,1-3H3.
What are the key properties of 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one?
1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one has a molecular weight of 247.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103526629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).