2-methylsulfanylcyclohepta-1,3,5-triene

C8H10S — CID 123409658

IUPAC2-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=CCC=CC=C1
InChIInChI=1S/C8H10S/c1-9-8-6-4-2-3-5-7-8/h2-4,6-7H,5H2,1H3
InChIKeyHGFCITPIMOXZTA-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.75
Rot. Bonds1

About 2-methylsulfanylcyclohepta-1,3,5-triene

2-methylsulfanylcyclohepta-1,3,5-triene (PubChem CID 123409658) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 2-methylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-methylsulfanylcyclohepta-1,3,5-triene
PubChem CID123409658
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name2-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=CCC=CC=C1
InChIInChI=1S/C8H10S/c1-9-8-6-4-2-3-5-7-8/h2-4,6-7H,5H2,1H3
InChIKeyHGFCITPIMOXZTA-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 2-methylsulfanylcyclohepta-1,3,5-triene (CID 123409658) is 2-methylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-methylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-methylsulfanylcyclohepta-1,3,5-triene is CSC1=CCC=CC=C1.
What is the InChIKey of 2-methylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is HGFCITPIMOXZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-9-8-6-4-2-3-5-7-8/h2-4,6-7H,5H2,1H3.
What are the key properties of 2-methylsulfanylcyclohepta-1,3,5-triene?
2-methylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 138.23 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123409658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).