3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene

C8H9ClS — CID 143284598

IUPAC3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=C(Cl)C=CCC=C1
InChIInChI=1S/C8H9ClS/c1-10-8-6-4-2-3-5-7(8)9/h3-6H,2H2,1H3
InChIKeyBEONAUNZPAEXLC-UHFFFAOYSA-N
MW172.68 g/mol
LogP3.32
Rot. Bonds1

About 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene

3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene (PubChem CID 143284598) has the molecular formula C8H9ClS and a molecular weight of 172.68 g/mol. Its IUPAC name is 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene
PubChem CID143284598
Molecular FormulaC8H9ClS
Molecular Weight172.68 g/mol
Exact Mass172.01
IUPAC Name3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=C(Cl)C=CCC=C1
InChIInChI=1S/C8H9ClS/c1-10-8-6-4-2-3-5-7(8)9/h3-6H,2H2,1H3
InChIKeyBEONAUNZPAEXLC-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.68
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene (CID 143284598) is 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene is CSC1=C(Cl)C=CCC=C1.
What is the InChIKey of 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is BEONAUNZPAEXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClS/c1-10-8-6-4-2-3-5-7(8)9/h3-6H,2H2,1H3.
What are the key properties of 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene?
3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 172.68 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143284598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).