CID 88527566

C6H6CaOS — CID 88527566

IUPAC—
SMILESOC12C=CC=CC1S2.[Ca]
InChIInChI=1S/C6H6OS.Ca/c7-6-4-2-1-3-5(6)8-6;/h1-5,7H;
InChIKeyFQLUTPMTAXATHQ-UHFFFAOYSA-N
MW166.26 g/mol
LogP0.54
Rot. Bonds

About CID 88527566

CID 88527566 (PubChem CID 88527566) has the molecular formula C6H6CaOS and a molecular weight of 166.26 g/mol.

Molecular Properties

Compound NameCID 88527566
PubChem CID88527566
Molecular FormulaC6H6CaOS
Molecular Weight166.26 g/mol
Exact Mass165.98
IUPAC Name—
SMILESOC12C=CC=CC1S2.[Ca]
InChIInChI=1S/C6H6OS.Ca/c7-6-4-2-1-3-5(6)8-6;/h1-5,7H;
InChIKeyFQLUTPMTAXATHQ-UHFFFAOYSA-N
XLogP0.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(1R,2R)-1-methylcyclohexa-3,5-diene-1,2-diol
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1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
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CID 141318348
7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium
CID 174857221
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CID 157098442
1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
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benzene;3-(7-thiabicyclo[4.1.0]hepta-2,4-dien-1-yl)benzene-1,2-diamine
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1-amino-6-methoxycyclohexa-2,4-dien-1-ol
CID 174471508
3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol
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Frequently Asked Questions

What is the IUPAC name of CID 88527566?
The IUPAC name of CID 88527566 (CID 88527566) is not available.
What is the SMILES notation for CID 88527566?
The canonical SMILES for CID 88527566 is OC12C=CC=CC1S2.[Ca].
What is the InChIKey of CID 88527566?
The InChIKey is FQLUTPMTAXATHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS.Ca/c7-6-4-2-1-3-5(6)8-6;/h1-5,7H;.
What are the key properties of CID 88527566?
CID 88527566 has a molecular weight of 166.26 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88527566 is sourced from PubChem (CID 88527566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).