CID 87087528

C7H6KOS — CID 87087528

IUPAC—
SMILESO=C(S)c1ccccc1.[K]
InChIInChI=1S/C7H6OS.K/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);
InChIKeyLSBMSRUYNGEWKI-UHFFFAOYSA-N
MW177.29 g/mol
LogP1.38
Rot. Bonds1

About CID 87087528

CID 87087528 (PubChem CID 87087528) has the molecular formula C7H6KOS and a molecular weight of 177.29 g/mol.

Molecular Properties

Compound NameCID 87087528
PubChem CID87087528
Molecular FormulaC7H6KOS
Molecular Weight177.29 g/mol
Exact Mass176.98
IUPAC Name—
SMILESO=C(S)c1ccccc1.[K]
InChIInChI=1S/C7H6OS.K/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);
InChIKeyLSBMSRUYNGEWKI-UHFFFAOYSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
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bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
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bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
diphenylmethanone
CID 3102
cadmium(2+) benzoate
CID 22051861
4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene
CID 172694904

Frequently Asked Questions

What is the IUPAC name of CID 87087528?
The IUPAC name of CID 87087528 (CID 87087528) is not available.
What is the SMILES notation for CID 87087528?
The canonical SMILES for CID 87087528 is O=C(S)c1ccccc1.[K].
What is the InChIKey of CID 87087528?
The InChIKey is LSBMSRUYNGEWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS.K/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);.
What are the key properties of CID 87087528?
CID 87087528 has a molecular weight of 177.29 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87087528 is sourced from PubChem (CID 87087528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).