2-methylsulfanylcyclohepta-2,4,6-triene-1-thione

C8H8S2 — CID 2762530

IUPAC2-methylsulfanylcyclohepta-2,4,6-triene-1-thione
SMILESCSc1cccccc1=S
InChIInChI=1S/C8H8S2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3
InChIKeyGTDWDLRADNMJHQ-UHFFFAOYSA-N
MW168.29 g/mol
LogP3.14
Rot. Bonds1

About 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione

2-methylsulfanylcyclohepta-2,4,6-triene-1-thione (PubChem CID 2762530) has the molecular formula C8H8S2 and a molecular weight of 168.29 g/mol. Its IUPAC name is 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione.

Molecular Properties

Compound Name2-methylsulfanylcyclohepta-2,4,6-triene-1-thione
PubChem CID2762530
Molecular FormulaC8H8S2
Molecular Weight168.29 g/mol
Exact Mass168.01
IUPAC Name2-methylsulfanylcyclohepta-2,4,6-triene-1-thione
SMILESCSc1cccccc1=S
InChIInChI=1S/C8H8S2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3
InChIKeyGTDWDLRADNMJHQ-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dihydrothiepine
CID 640540
2-Fluoro-5-methylsulfanylcyclohepta-1,3,5-triene
CID 142105265
1-Fluoro-5-methylsulfanylcyclohepta-1,3,5-triene
CID 143284627
1-Ethylthio-1,3-hexadiene
CID 85939659
6-Sulfanylidenedodeca-2,4,7,10-tetraenethial
CID 90726222
3h-Thiepin-2-thione
CID 129652641
(1Z,3E)-1-ethylsulfanylhexa-1,3-diene
CID 134981032
7-Iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene
CID 134994980
Methyl-(2-methylsulfanylcyclohepta-2,4,6-trien-1-ylidene)sulfanium iodide
CID 176445177
1-Methylsulfanylcyclopenta-1,3-diene
CID 12068373
Cyclohepta-2,4,6-trien-1-ylidene(methyl)sulfanium
CID 12469267
7-(Methylsulfanyl)cyclohepta-1,3,5-triene
CID 12627298

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione?
The IUPAC name of 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione (CID 2762530) is 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione.
What is the SMILES notation for 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione?
The canonical SMILES for 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione is CSc1cccccc1=S.
What is the InChIKey of 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione?
The InChIKey is GTDWDLRADNMJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3.
What are the key properties of 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione?
2-methylsulfanylcyclohepta-2,4,6-triene-1-thione has a molecular weight of 168.29 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcyclohepta-2,4,6-triene-1-thione is sourced from PubChem (CID 2762530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).