1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone

C10H16N2OS2 — CID 166738655

IUPAC1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(NC(C)CSS)cn1C
InChIInChI=1S/C10H16N2OS2/c1-7(6-15-14)11-9-4-10(8(2)13)12(3)5-9/h4-5,7,11,14H,6H2,1-3H3
InChIKeyAZTNSRGMFYPLOM-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone

1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone (PubChem CID 166738655) has the molecular formula C10H16N2OS2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone
PubChem CID166738655
Molecular FormulaC10H16N2OS2
Molecular Weight244.38 g/mol
Exact Mass244.07
IUPAC Name1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(NC(C)CSS)cn1C
InChIInChI=1S/C10H16N2OS2/c1-7(6-15-14)11-9-4-10(8(2)13)12(3)5-9/h4-5,7,11,14H,6H2,1-3H3
InChIKeyAZTNSRGMFYPLOM-UHFFFAOYSA-N
XLogP2.61
TPSA34.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone (CID 166738655) is 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone is CC(=O)c1cc(NC(C)CSS)cn1C.
What is the InChIKey of 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone?
The InChIKey is AZTNSRGMFYPLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS2/c1-7(6-15-14)11-9-4-10(8(2)13)12(3)5-9/h4-5,7,11,14H,6H2,1-3H3.
What are the key properties of 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone?
1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone has a molecular weight of 244.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(disulfanyl)propan-2-ylamino]-1-methylpyrrol-2-yl]ethanone is sourced from PubChem (CID 166738655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).