3-methylsulfanylcyclohexa-1,2,4-triene

C7H8S — CID 123407529

IUPAC3-methylsulfanylcyclohexa-1,2,4-triene
SMILESCSC1=C=CCC=C1
InChIInChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h3-5H,2H2,1H3
InChIKeyRUAFTRIFEGMUOR-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.35
Rot. Bonds1

About 3-methylsulfanylcyclohexa-1,2,4-triene

3-methylsulfanylcyclohexa-1,2,4-triene (PubChem CID 123407529) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is 3-methylsulfanylcyclohexa-1,2,4-triene.

Molecular Properties

Compound Name3-methylsulfanylcyclohexa-1,2,4-triene
PubChem CID123407529
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Name3-methylsulfanylcyclohexa-1,2,4-triene
SMILESCSC1=C=CCC=C1
InChIInChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h3-5H,2H2,1H3
InChIKeyRUAFTRIFEGMUOR-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methylsulfanylcyclohexa-1,2,4-triene with MolForge

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

Launch Full Analysis

Related Compounds

3-methylcyclohexa-1,2,4-triene
CID 91064189
[(Z)-2-cyclohexa-1,2,5-trien-1-ylethenyl]cyclohexatriene
CID 101486820
N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine
CID 101246717
3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium
CID 3763376
3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene
CID 100999649
11-methyl-9-oxatricyclo[8.5.0.02,8]pentadeca-1(10),2,3,5,7,11,14-heptaene
CID 143232247
11-methyl-9-oxatricyclo[8.5.0.02,8]pentadeca-1(10),2,3,5,7,11,14-heptaene;propane
CID 143232246
(3Z)-4-ethyl-1-azacyclodeca-3,5,8,9,10-pentaene
CID 163889597
4-methylsulfanyl-6-pyridazin-4-yl-1,3,5-triazin-2-amine
CID 104670074
3-ethyl-4-fluorocyclohepta-1,3,5-triene
CID 123732021
2-ethylsulfanylcyclopenta-1,3-diene
CID 22555381
4-bromo-2-methylcyclohepta-1,3,5-triene
CID 143463506

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylcyclohexa-1,2,4-triene?
The IUPAC name of 3-methylsulfanylcyclohexa-1,2,4-triene (CID 123407529) is 3-methylsulfanylcyclohexa-1,2,4-triene.
What is the SMILES notation for 3-methylsulfanylcyclohexa-1,2,4-triene?
The canonical SMILES for 3-methylsulfanylcyclohexa-1,2,4-triene is CSC1=C=CCC=C1.
What is the InChIKey of 3-methylsulfanylcyclohexa-1,2,4-triene?
The InChIKey is RUAFTRIFEGMUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h3-5H,2H2,1H3.
What are the key properties of 3-methylsulfanylcyclohexa-1,2,4-triene?
3-methylsulfanylcyclohexa-1,2,4-triene has a molecular weight of 124.21 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylcyclohexa-1,2,4-triene is sourced from PubChem (CID 123407529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).