(2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile

C12H16N2OS — CID 163952643

IUPAC(2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile
SMILESC=C(C=O)S/C(=C(/C#N)CCC)C1CN1C
InChIInChI=1S/C12H16N2OS/c1-4-5-10(6-13)12(11-7-14(11)3)16-9(2)8-15/h8,11H,2,4-5,7H2,1,3H3/b12-10+
InChIKeySAQLNXDUGVAMBF-ZRDIBKRKSA-N
MW236.34 g/mol
LogP2.32
Rot. Bonds6

About (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile

(2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile (PubChem CID 163952643) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile
PubChem CID163952643
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile
SMILESC=C(C=O)S/C(=C(/C#N)CCC)C1CN1C
InChIInChI=1S/C12H16N2OS/c1-4-5-10(6-13)12(11-7-14(11)3)16-9(2)8-15/h8,11H,2,4-5,7H2,1,3H3/b12-10+
InChIKeySAQLNXDUGVAMBF-ZRDIBKRKSA-N
XLogP2.32
TPSA43.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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1-(1-methylaziridin-2-yl)ethenamine
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(2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile
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(2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile
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(2Z,4Z)-2,3-dipropylhepta-2,4-dienenitrile
CID 102401969
2-(1-hydroxybutylidene)propanedinitrile
CID 21426774
1-methyl-2-(3-methylpent-2-en-2-yl)aziridine
CID 91530982
4-formylpent-4-enenitrile
CID 11083851
(2Z,4E)-2,3,4-tripropylocta-2,4-dienenitrile
CID 101430362
octadecakis(acetonitrile);formic acid
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1,2-dimethyl-4-pent-1-en-2-ylpiperazine
CID 129029243

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile?
The IUPAC name of (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile (CID 163952643) is (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile.
What is the SMILES notation for (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile?
The canonical SMILES for (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile is C=C(C=O)S/C(=C(/C#N)CCC)C1CN1C.
What is the InChIKey of (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile?
The InChIKey is SAQLNXDUGVAMBF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-4-5-10(6-13)12(11-7-14(11)3)16-9(2)8-15/h8,11H,2,4-5,7H2,1,3H3/b12-10+.
What are the key properties of (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile?
(2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile has a molecular weight of 236.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile is sourced from PubChem (CID 163952643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).