4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol

C9H14OS — CID 143874026

IUPAC4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol
SMILESCOC1=CC(C)=C(S)C(C)C1
InChIInChI=1S/C9H14OS/c1-6-4-8(10-3)5-7(2)9(6)11/h4,7,11H,5H2,1-3H3
InChIKeyROJUUFNEPVSLAB-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.76
Rot. Bonds1

About 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol

4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol (PubChem CID 143874026) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol
PubChem CID143874026
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol
SMILESCOC1=CC(C)=C(S)C(C)C1
InChIInChI=1S/C9H14OS/c1-6-4-8(10-3)5-7(2)9(6)11/h4,7,11H,5H2,1-3H3
InChIKeyROJUUFNEPVSLAB-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Cyclohexadiene, 1-methoxy-3-methyl-
CID 12239936
4-Fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 70331713
1-Fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol
CID 88814724
(6R)-4-fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 89313771
6-Methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol
CID 142053271
4-Fluoro-1-methoxy-2-propan-2-ylcyclohexa-1,3-diene
CID 145649741
2-Fluoro-1-methoxy-3-propan-2-ylcyclohexa-1,3-diene
CID 149563626
1-Methoxy-3,5-dimethylcyclohexa-1,3-diene
CID 13418692
1-Methoxy-6-methylcyclohexa-1,3-diene
CID 12678329
4-Methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione
CID 22712122
(6R)-1-methoxy-3,6-dimethylcyclohexa-1,3-diene
CID 66612541
1-Methoxy-5-methylcyclohexa-1,3-diene
CID 70214551

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol?
The IUPAC name of 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol (CID 143874026) is 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol is COC1=CC(C)=C(S)C(C)C1.
What is the InChIKey of 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol?
The InChIKey is ROJUUFNEPVSLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-6-4-8(10-3)5-7(2)9(6)11/h4,7,11H,5H2,1-3H3.
What are the key properties of 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol?
4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol has a molecular weight of 170.28 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 143874026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).