(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one

C13H10O3S — CID 6300693

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one
SMILESCC1=C/C(=C/c2ccc3c(c2)OCO3)C(=O)S1
InChIInChI=1S/C13H10O3S/c1-8-4-10(13(14)17-8)5-9-2-3-11-12(6-9)16-7-15-11/h2-6H,7H2,1H3/b10-5-
InChIKeyZJCDVVPVKYCBGQ-YHYXMXQVSA-N
MW246.29 g/mol
LogP2.98
Rot. Bonds1

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one (PubChem CID 6300693) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one
PubChem CID6300693
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one
SMILESCC1=C/C(=C/c2ccc3c(c2)OCO3)C(=O)S1
InChIInChI=1S/C13H10O3S/c1-8-4-10(13(14)17-8)5-9-2-3-11-12(6-9)16-7-15-11/h2-6H,7H2,1H3/b10-5-
InChIKeyZJCDVVPVKYCBGQ-YHYXMXQVSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one
CID 5455822
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838995
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(2,5-dimethylphenyl)furan-2-one
CID 2190362
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2255092
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 85433484
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 2253206
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
CID 10861529
(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
CID 1365013

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one (CID 6300693) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one is CC1=C/C(=C/c2ccc3c(c2)OCO3)C(=O)S1.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one?
The InChIKey is ZJCDVVPVKYCBGQ-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H10O3S/c1-8-4-10(13(14)17-8)5-9-2-3-11-12(6-9)16-7-15-11/h2-6H,7H2,1H3/b10-5-.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one has a molecular weight of 246.29 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one is sourced from PubChem (CID 6300693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).