(2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one

C20H18OS2 — CID 18350334

IUPAC(2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one
SMILESCC(C)(C)c1ccc2c(c1)S/C(=C1/Cc3ccccc3C1=O)S2
InChIInChI=1S/C20H18OS2/c1-20(2,3)13-8-9-16-17(11-13)23-19(22-16)15-10-12-6-4-5-7-14(12)18(15)21/h4-9,11H,10H2,1-3H3/b19-15-
InChIKeyTVZCFJBIPSOIPJ-CYVLTUHYSA-N
MW338.50 g/mol
LogP5.83
Rot. Bonds

About (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one

(2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one (PubChem CID 18350334) has the molecular formula C20H18OS2 and a molecular weight of 338.50 g/mol. Its IUPAC name is (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one
PubChem CID18350334
Molecular FormulaC20H18OS2
Molecular Weight338.50 g/mol
Exact Mass338.08
IUPAC Name(2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one
SMILESCC(C)(C)c1ccc2c(c1)S/C(=C1/Cc3ccccc3C1=O)S2
InChIInChI=1S/C20H18OS2/c1-20(2,3)13-8-9-16-17(11-13)23-19(22-16)15-10-12-6-4-5-7-14(12)18(15)21/h4-9,11H,10H2,1-3H3/b19-15-
InChIKeyTVZCFJBIPSOIPJ-CYVLTUHYSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one?
The IUPAC name of (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one (CID 18350334) is (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one?
The canonical SMILES for (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one is CC(C)(C)c1ccc2c(c1)S/C(=C1/Cc3ccccc3C1=O)S2.
What is the InChIKey of (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one?
The InChIKey is TVZCFJBIPSOIPJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C20H18OS2/c1-20(2,3)13-8-9-16-17(11-13)23-19(22-16)15-10-12-6-4-5-7-14(12)18(15)21/h4-9,11H,10H2,1-3H3/b19-15-.
What are the key properties of (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one?
(2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one has a molecular weight of 338.50 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one is sourced from PubChem (CID 18350334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).