3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol

C8H12OS — CID 87698973

IUPAC3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)C(C)(S)C=C1
InChIInChI=1S/C8H12OS/c1-6-3-4-8(2,10)7(9)5-6/h3-5,7,9-10H,1-2H3
InChIKeyLCTLTZSVFJNMEG-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.55
Rot. Bonds

About 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol

3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol (PubChem CID 87698973) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol
PubChem CID87698973
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)C(C)(S)C=C1
InChIInChI=1S/C8H12OS/c1-6-3-4-8(2,10)7(9)5-6/h3-5,7,9-10H,1-2H3
InChIKeyLCTLTZSVFJNMEG-UHFFFAOYSA-N
XLogP1.55
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4-methylcyclohexa-2,4-dien-1-ol
CID 118873769
6-Methyl-3-methylidenehepta-1,5-dien-4-ol
CID 13507130
2,2-Dimethylphenol
CID 12468510
4-Methylcyclohexa-2,4-dien-1-ol
CID 14809573
Methylenphenol
CID 17896882
6-Methylene-2,4-dimethylphenol
CID 20026257
3,4-Dihydrophenyl ethanol
CID 20320943
6-Methylcyclohexa-2,4-dien-1-ol
CID 21525079
2-Methylcyclohexa-2,4-dien-1-ol
CID 23403166
3-Methylcyclohexa-2,4-dien-1-ol
CID 23403167
4-Tert-butylcyclohexa-2,4-dien-1-ol
CID 23451431
3-Isopropyl-6-methyl-2,4-cyclohexadienol
CID 23451444

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol (CID 87698973) is 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol is CC1=CC(O)C(C)(S)C=C1.
What is the InChIKey of 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol?
The InChIKey is LCTLTZSVFJNMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-6-3-4-8(2,10)7(9)5-6/h3-5,7,9-10H,1-2H3.
What are the key properties of 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol?
3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol has a molecular weight of 156.25 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 87698973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).