(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one

C17H12O5S — CID 6215471

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H12O5S/c18-17-12(7-11-5-6-14-15(8-11)22-10-21-14)9-23(19,20)16-4-2-1-3-13(16)17/h1-8H,9-10H2/b12-7+
InChIKeyVHESFLGFAMBBDH-KPKJPENVSA-N
MW328.35 g/mol
LogP2.47
Rot. Bonds1

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one (PubChem CID 6215471) has the molecular formula C17H12O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one
PubChem CID6215471
Molecular FormulaC17H12O5S
Molecular Weight328.35 g/mol
Exact Mass328.04
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H12O5S/c18-17-12(7-11-5-6-14-15(8-11)22-10-21-14)9-23(19,20)16-4-2-1-3-13(16)17/h1-8H,9-10H2/b12-7+
InChIKeyVHESFLGFAMBBDH-KPKJPENVSA-N
XLogP2.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one (CID 6215471) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one is O=C1/C(=C/c2ccc3c(c2)OCO3)CS(=O)(=O)c2ccccc21.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one?
The InChIKey is VHESFLGFAMBBDH-KPKJPENVSA-N. The full InChI is InChI=1S/C17H12O5S/c18-17-12(7-11-5-6-14-15(8-11)22-10-21-14)9-23(19,20)16-4-2-1-3-13(16)17/h1-8H,9-10H2/b12-7+.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one has a molecular weight of 328.35 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 6215471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).