(9-oxofluoren-1-yl)oxymethanethioic S-acid

C14H8O3S — CID 142695295

IUPAC(9-oxofluoren-1-yl)oxymethanethioic S-acid
SMILESO=C(S)Oc1cccc2c1C(=O)c1ccccc1-2
InChIInChI=1S/C14H8O3S/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)17-14(16)18/h1-7H,(H,16,18)
InChIKeyACCGCTOBGDKTEO-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.33
Rot. Bonds1

About (9-oxofluoren-1-yl)oxymethanethioic S-acid

(9-oxofluoren-1-yl)oxymethanethioic S-acid (PubChem CID 142695295) has the molecular formula C14H8O3S and a molecular weight of 256.28 g/mol. Its IUPAC name is (9-oxofluoren-1-yl)oxymethanethioic S-acid.

Molecular Properties

Compound Name(9-oxofluoren-1-yl)oxymethanethioic S-acid
PubChem CID142695295
Molecular FormulaC14H8O3S
Molecular Weight256.28 g/mol
Exact Mass256.02
IUPAC Name(9-oxofluoren-1-yl)oxymethanethioic S-acid
SMILESO=C(S)Oc1cccc2c1C(=O)c1ccccc1-2
InChIInChI=1S/C14H8O3S/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)17-14(16)18/h1-7H,(H,16,18)
InChIKeyACCGCTOBGDKTEO-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-oxofluoren-1-yl)oxymethanethioic S-acid?
The IUPAC name of (9-oxofluoren-1-yl)oxymethanethioic S-acid (CID 142695295) is (9-oxofluoren-1-yl)oxymethanethioic S-acid.
What is the SMILES notation for (9-oxofluoren-1-yl)oxymethanethioic S-acid?
The canonical SMILES for (9-oxofluoren-1-yl)oxymethanethioic S-acid is O=C(S)Oc1cccc2c1C(=O)c1ccccc1-2.
What is the InChIKey of (9-oxofluoren-1-yl)oxymethanethioic S-acid?
The InChIKey is ACCGCTOBGDKTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O3S/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)17-14(16)18/h1-7H,(H,16,18).
What are the key properties of (9-oxofluoren-1-yl)oxymethanethioic S-acid?
(9-oxofluoren-1-yl)oxymethanethioic S-acid has a molecular weight of 256.28 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxofluoren-1-yl)oxymethanethioic S-acid is sourced from PubChem (CID 142695295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).