5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile

C11H16N2OS2 — CID 115711758

IUPAC5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile
SMILESCC(CCNCc1cc(C#N)cs1)S(C)=O
InChIInChI=1S/C11H16N2OS2/c1-9(16(2)14)3-4-13-7-11-5-10(6-12)8-15-11/h5,8-9,13H,3-4,7H2,1-2H3
InChIKeyHHJIIYALSVIEGG-UHFFFAOYSA-N
MW256.40 g/mol
LogP1.87
Rot. Bonds6

About 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile

5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile (PubChem CID 115711758) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile
PubChem CID115711758
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile
SMILESCC(CCNCc1cc(C#N)cs1)S(C)=O
InChIInChI=1S/C11H16N2OS2/c1-9(16(2)14)3-4-13-7-11-5-10(6-12)8-15-11/h5,8-9,13H,3-4,7H2,1-2H3
InChIKeyHHJIIYALSVIEGG-UHFFFAOYSA-N
XLogP1.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile (CID 115711758) is 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile is CC(CCNCc1cc(C#N)cs1)S(C)=O.
What is the InChIKey of 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is HHJIIYALSVIEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c1-9(16(2)14)3-4-13-7-11-5-10(6-12)8-15-11/h5,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile?
5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 256.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115711758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).