(5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate

C13H14N2OS2 — CID 123882327

IUPAC(5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate
SMILESCC(C#N)(CCC(N)=O)SC(=S)c1ccccc1
InChIInChI=1S/C13H14N2OS2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,16)
InChIKeyLKXODBCCIDGPML-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.64
Rot. Bonds5

About (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate

(5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate (PubChem CID 123882327) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate.

Molecular Properties

Compound Name(5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate
PubChem CID123882327
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name(5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate
SMILESCC(C#N)(CCC(N)=O)SC(=S)c1ccccc1
InChIInChI=1S/C13H14N2OS2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,16)
InChIKeyLKXODBCCIDGPML-UHFFFAOYSA-N
XLogP2.64
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate?
The IUPAC name of (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate (CID 123882327) is (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate.
What is the SMILES notation for (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate?
The canonical SMILES for (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate is CC(C#N)(CCC(N)=O)SC(=S)c1ccccc1.
What is the InChIKey of (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate?
The InChIKey is LKXODBCCIDGPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,16).
What are the key properties of (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate?
(5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate has a molecular weight of 278.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate is sourced from PubChem (CID 123882327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).