5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one

C14H11ClO3S2 — CID 166441137

IUPAC5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one
SMILESCC(=O)/C(Sc1cc(=O)c2c(Cl)cccc2s1)=C(\C)O
InChIInChI=1S/C14H11ClO3S2/c1-7(16)14(8(2)17)20-12-6-10(18)13-9(15)4-3-5-11(13)19-12/h3-6,16H,1-2H3/b14-7-
InChIKeyQNYZCEYYHDQZJU-AUWJEWJLSA-N
MW326.83 g/mol
LogP4.39
Rot. Bonds3

About 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one

5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one (PubChem CID 166441137) has the molecular formula C14H11ClO3S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one.

Molecular Properties

Compound Name5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one
PubChem CID166441137
Molecular FormulaC14H11ClO3S2
Molecular Weight326.83 g/mol
Exact Mass325.98
IUPAC Name5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one
SMILESCC(=O)/C(Sc1cc(=O)c2c(Cl)cccc2s1)=C(\C)O
InChIInChI=1S/C14H11ClO3S2/c1-7(16)14(8(2)17)20-12-6-10(18)13-9(15)4-3-5-11(13)19-12/h3-6,16H,1-2H3/b14-7-
InChIKeyQNYZCEYYHDQZJU-AUWJEWJLSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one?
The IUPAC name of 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one (CID 166441137) is 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one.
What is the SMILES notation for 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one?
The canonical SMILES for 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one is CC(=O)/C(Sc1cc(=O)c2c(Cl)cccc2s1)=C(\C)O.
What is the InChIKey of 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one?
The InChIKey is QNYZCEYYHDQZJU-AUWJEWJLSA-N. The full InChI is InChI=1S/C14H11ClO3S2/c1-7(16)14(8(2)17)20-12-6-10(18)13-9(15)4-3-5-11(13)19-12/h3-6,16H,1-2H3/b14-7-.
What are the key properties of 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one?
5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one has a molecular weight of 326.83 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylthiochromen-4-one is sourced from PubChem (CID 166441137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).