S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate

C17H12O4S — CID 54687741

IUPACS-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate
SMILESO=C(SCc1c(O)c2ccccc2oc1=O)c1ccccc1
InChIInChI=1S/C17H12O4S/c18-15-12-8-4-5-9-14(12)21-16(19)13(15)10-22-17(20)11-6-2-1-3-7-11/h1-9,18H,10H2
InChIKeyAUVSDEFCPNVTSK-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.57
Rot. Bonds3

About S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate

S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate (PubChem CID 54687741) has the molecular formula C17H12O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate
PubChem CID54687741
Molecular FormulaC17H12O4S
Molecular Weight312.35 g/mol
Exact Mass312.05
IUPAC NameS-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate
SMILESO=C(SCc1c(O)c2ccccc2oc1=O)c1ccccc1
InChIInChI=1S/C17H12O4S/c18-15-12-8-4-5-9-14(12)21-16(19)13(15)10-22-17(20)11-6-2-1-3-7-11/h1-9,18H,10H2
InChIKeyAUVSDEFCPNVTSK-UHFFFAOYSA-N
XLogP3.57
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate?
The IUPAC name of S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate (CID 54687741) is S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate.
What is the SMILES notation for S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate?
The canonical SMILES for S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate is O=C(SCc1c(O)c2ccccc2oc1=O)c1ccccc1.
What is the InChIKey of S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate?
The InChIKey is AUVSDEFCPNVTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4S/c18-15-12-8-4-5-9-14(12)21-16(19)13(15)10-22-17(20)11-6-2-1-3-7-11/h1-9,18H,10H2.
What are the key properties of S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate?
S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate has a molecular weight of 312.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-hydroxy-2-oxochromen-3-yl)methyl] benzenecarbothioate is sourced from PubChem (CID 54687741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).