4-methoxycyclohepta-1,3,6-triene-1-thiol

C8H10OS — CID 130239887

IUPAC4-methoxycyclohepta-1,3,6-triene-1-thiol
SMILESCOC1=CC=C(S)C=CC1
InChIInChI=1S/C8H10OS/c1-9-7-3-2-4-8(10)6-5-7/h2,4-6,10H,3H2,1H3
InChIKeyDNUFNUVWCOKYCZ-UHFFFAOYSA-N
MW154.23 g/mol
LogP2.29
Rot. Bonds1

About 4-methoxycyclohepta-1,3,6-triene-1-thiol

4-methoxycyclohepta-1,3,6-triene-1-thiol (PubChem CID 130239887) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 4-methoxycyclohepta-1,3,6-triene-1-thiol.

Molecular Properties

Compound Name4-methoxycyclohepta-1,3,6-triene-1-thiol
PubChem CID130239887
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name4-methoxycyclohepta-1,3,6-triene-1-thiol
SMILESCOC1=CC=C(S)C=CC1
InChIInChI=1S/C8H10OS/c1-9-7-3-2-4-8(10)6-5-7/h2,4-6,10H,3H2,1H3
InChIKeyDNUFNUVWCOKYCZ-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methoxycyclohepta-1,3,6-triene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohepta-1,3,6-triene-1-thiol?
The IUPAC name of 4-methoxycyclohepta-1,3,6-triene-1-thiol (CID 130239887) is 4-methoxycyclohepta-1,3,6-triene-1-thiol.
What is the SMILES notation for 4-methoxycyclohepta-1,3,6-triene-1-thiol?
The canonical SMILES for 4-methoxycyclohepta-1,3,6-triene-1-thiol is COC1=CC=C(S)C=CC1.
What is the InChIKey of 4-methoxycyclohepta-1,3,6-triene-1-thiol?
The InChIKey is DNUFNUVWCOKYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-9-7-3-2-4-8(10)6-5-7/h2,4-6,10H,3H2,1H3.
What are the key properties of 4-methoxycyclohepta-1,3,6-triene-1-thiol?
4-methoxycyclohepta-1,3,6-triene-1-thiol has a molecular weight of 154.23 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohepta-1,3,6-triene-1-thiol is sourced from PubChem (CID 130239887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).