2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile

C16H17NO3S2 — CID 59171596

IUPAC2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc(OC)c2c1SC(=C(C#N)C(=O)C(C)(C)C)S2
InChIInChI=1S/C16H17NO3S2/c1-16(2,3)14(18)9(8-17)15-21-12-10(19-4)6-7-11(20-5)13(12)22-15/h6-7H,1-5H3
InChIKeyAHKZZFCEESQCHV-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.25
Rot. Bonds3

About 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile

2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 59171596) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile
PubChem CID59171596
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc(OC)c2c1SC(=C(C#N)C(=O)C(C)(C)C)S2
InChIInChI=1S/C16H17NO3S2/c1-16(2,3)14(18)9(8-17)15-21-12-10(19-4)6-7-11(20-5)13(12)22-15/h6-7H,1-5H3
InChIKeyAHKZZFCEESQCHV-UHFFFAOYSA-N
XLogP4.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile (CID 59171596) is 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile is COc1ccc(OC)c2c1SC(=C(C#N)C(=O)C(C)(C)C)S2.
What is the InChIKey of 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is AHKZZFCEESQCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-16(2,3)14(18)9(8-17)15-21-12-10(19-4)6-7-11(20-5)13(12)22-15/h6-7H,1-5H3.
What are the key properties of 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 335.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 59171596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).