4-methoxycyclohexa-2,5-diene-1-thiol

C7H10OS — CID 155923721

IUPAC4-methoxycyclohexa-2,5-diene-1-thiol
SMILESCO[C@H]1C=C[C@@H](S)C=C1
InChIInChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+
InChIKeyODGVEVKXIQCVID-KNVOCYPGSA-N
MW142.22 g/mol
LogP1.43
Rot. Bonds1

About 4-methoxycyclohexa-2,5-diene-1-thiol

4-methoxycyclohexa-2,5-diene-1-thiol (PubChem CID 155923721) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 4-methoxycyclohexa-2,5-diene-1-thiol.

Molecular Properties

Compound Name4-methoxycyclohexa-2,5-diene-1-thiol
PubChem CID155923721
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name4-methoxycyclohexa-2,5-diene-1-thiol
SMILESCO[C@H]1C=C[C@@H](S)C=C1
InChIInChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+
InChIKeyODGVEVKXIQCVID-KNVOCYPGSA-N
XLogP1.43
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohexa-2,5-diene-1-thiol?
The IUPAC name of 4-methoxycyclohexa-2,5-diene-1-thiol (CID 155923721) is 4-methoxycyclohexa-2,5-diene-1-thiol.
What is the SMILES notation for 4-methoxycyclohexa-2,5-diene-1-thiol?
The canonical SMILES for 4-methoxycyclohexa-2,5-diene-1-thiol is CO[C@H]1C=C[C@@H](S)C=C1.
What is the InChIKey of 4-methoxycyclohexa-2,5-diene-1-thiol?
The InChIKey is ODGVEVKXIQCVID-KNVOCYPGSA-N. The full InChI is InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+.
What are the key properties of 4-methoxycyclohexa-2,5-diene-1-thiol?
4-methoxycyclohexa-2,5-diene-1-thiol has a molecular weight of 142.22 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohexa-2,5-diene-1-thiol is sourced from PubChem (CID 155923721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).