(2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile

C11H8Cl2N2S2 — CID 155594480

IUPAC(2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile
SMILESN#C/C(N)=C1/SCC(c2ccc(Cl)cc2Cl)S1
InChIInChI=1S/C11H8Cl2N2S2/c12-6-1-2-7(8(13)3-6)10-5-16-11(17-10)9(15)4-14/h1-3,10H,5,15H2/b11-9+
InChIKeyQOBOURWQPLJBLY-PKNBQFBNSA-N
MW303.24 g/mol
LogP4.17
Rot. Bonds1

About (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile

(2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile (PubChem CID 155594480) has the molecular formula C11H8Cl2N2S2 and a molecular weight of 303.24 g/mol. Its IUPAC name is (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile
PubChem CID155594480
Molecular FormulaC11H8Cl2N2S2
Molecular Weight303.24 g/mol
Exact Mass301.95
IUPAC Name(2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile
SMILESN#C/C(N)=C1/SCC(c2ccc(Cl)cc2Cl)S1
InChIInChI=1S/C11H8Cl2N2S2/c12-6-1-2-7(8(13)3-6)10-5-16-11(17-10)9(15)4-14/h1-3,10H,5,15H2/b11-9+
InChIKeyQOBOURWQPLJBLY-PKNBQFBNSA-N
XLogP4.17
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile (CID 155594480) is (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile is N#C/C(N)=C1/SCC(c2ccc(Cl)cc2Cl)S1.
What is the InChIKey of (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile?
The InChIKey is QOBOURWQPLJBLY-PKNBQFBNSA-N. The full InChI is InChI=1S/C11H8Cl2N2S2/c12-6-1-2-7(8(13)3-6)10-5-16-11(17-10)9(15)4-14/h1-3,10H,5,15H2/b11-9+.
What are the key properties of (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile?
(2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile has a molecular weight of 303.24 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-amino-2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]acetonitrile is sourced from PubChem (CID 155594480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).