4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one

C19H13ClO2S2 — CID 154719213

IUPAC4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one
SMILESO=c1cc(SCC#CCOc2ccc(Cl)cc2)c2ccccc2s1
InChIInChI=1S/C19H13ClO2S2/c20-14-7-9-15(10-8-14)22-11-3-4-12-23-18-13-19(21)24-17-6-2-1-5-16(17)18/h1-2,5-10,13H,11-12H2
InChIKeySVFWKFUVVSZDIZ-UHFFFAOYSA-N
MW372.90 g/mol
LogP5.09
Rot. Bonds4

About 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one

4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one (PubChem CID 154719213) has the molecular formula C19H13ClO2S2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one
PubChem CID154719213
Molecular FormulaC19H13ClO2S2
Molecular Weight372.90 g/mol
Exact Mass372.00
IUPAC Name4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one
SMILESO=c1cc(SCC#CCOc2ccc(Cl)cc2)c2ccccc2s1
InChIInChI=1S/C19H13ClO2S2/c20-14-7-9-15(10-8-14)22-11-3-4-12-23-18-13-19(21)24-17-6-2-1-5-16(17)18/h1-2,5-10,13H,11-12H2
InChIKeySVFWKFUVVSZDIZ-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one?
The IUPAC name of 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one (CID 154719213) is 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one?
The canonical SMILES for 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one is O=c1cc(SCC#CCOc2ccc(Cl)cc2)c2ccccc2s1.
What is the InChIKey of 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one?
The InChIKey is SVFWKFUVVSZDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO2S2/c20-14-7-9-15(10-8-14)22-11-3-4-12-23-18-13-19(21)24-17-6-2-1-5-16(17)18/h1-2,5-10,13H,11-12H2.
What are the key properties of 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one?
4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one has a molecular weight of 372.90 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one is sourced from PubChem (CID 154719213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).