2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene

C11H15ClS — CID 123327872

IUPAC2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene
SMILESCSC1=C(C)CCC(C)=C(Cl)C=C1
InChIInChI=1S/C11H15ClS/c1-8-4-5-9(2)11(13-3)7-6-10(8)12/h6-7H,4-5H2,1-3H3
InChIKeyRBSFNYASWDFBCX-UHFFFAOYSA-N
MW214.76 g/mol
LogP4.49
Rot. Bonds1

About 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene

2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene (PubChem CID 123327872) has the molecular formula C11H15ClS and a molecular weight of 214.76 g/mol. Its IUPAC name is 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene.

Molecular Properties

Compound Name2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene
PubChem CID123327872
Molecular FormulaC11H15ClS
Molecular Weight214.76 g/mol
Exact Mass214.06
IUPAC Name2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene
SMILESCSC1=C(C)CCC(C)=C(Cl)C=C1
InChIInChI=1S/C11H15ClS/c1-8-4-5-9(2)11(13-3)7-6-10(8)12/h6-7H,4-5H2,1-3H3
InChIKeyRBSFNYASWDFBCX-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.76
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene?
The IUPAC name of 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene (CID 123327872) is 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene.
What is the SMILES notation for 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene?
The canonical SMILES for 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene is CSC1=C(C)CCC(C)=C(Cl)C=C1.
What is the InChIKey of 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene?
The InChIKey is RBSFNYASWDFBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClS/c1-8-4-5-9(2)11(13-3)7-6-10(8)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene?
2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene has a molecular weight of 214.76 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene is sourced from PubChem (CID 123327872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).