1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile

C9H14N2OS — CID 23461435

IUPAC1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile
SMILESCCCCSCC(=O)N1CC1C#N
InChIInChI=1S/C9H14N2OS/c1-2-3-4-13-7-9(12)11-6-8(11)5-10/h8H,2-4,6-7H2,1H3
InChIKeyMKIZXMBNWZZGHX-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.25
Rot. Bonds5

About 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile

1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile (PubChem CID 23461435) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile
PubChem CID23461435
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile
SMILESCCCCSCC(=O)N1CC1C#N
InChIInChI=1S/C9H14N2OS/c1-2-3-4-13-7-9(12)11-6-8(11)5-10/h8H,2-4,6-7H2,1H3
InChIKeyMKIZXMBNWZZGHX-UHFFFAOYSA-N
XLogP1.25
TPSA43.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile (CID 23461435) is 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile is CCCCSCC(=O)N1CC1C#N.
What is the InChIKey of 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile?
The InChIKey is MKIZXMBNWZZGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-4-13-7-9(12)11-6-8(11)5-10/h8H,2-4,6-7H2,1H3.
What are the key properties of 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile?
1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile has a molecular weight of 198.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylacetyl)aziridine-2-carbonitrile is sourced from PubChem (CID 23461435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).