7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene

C20H26S2 — CID 123682701

IUPAC7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene
SMILESCCC(C)(CC)SC1=CC(C)(Sc2ccccc2)C=CC=C1
InChIInChI=1S/C20H26S2/c1-5-19(3,6-2)22-18-14-10-11-15-20(4,16-18)21-17-12-8-7-9-13-17/h7-16H,5-6H2,1-4H3
InChIKeyIDXVHTBUKIFCJG-UHFFFAOYSA-N
MW330.56 g/mol
LogP6.86
Rot. Bonds6

About 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene

7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene (PubChem CID 123682701) has the molecular formula C20H26S2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene
PubChem CID123682701
Molecular FormulaC20H26S2
Molecular Weight330.56 g/mol
Exact Mass330.15
IUPAC Name7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene
SMILESCCC(C)(CC)SC1=CC(C)(Sc2ccccc2)C=CC=C1
InChIInChI=1S/C20H26S2/c1-5-19(3,6-2)22-18-14-10-11-15-20(4,16-18)21-17-12-8-7-9-13-17/h7-16H,5-6H2,1-4H3
InChIKeyIDXVHTBUKIFCJG-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene (CID 123682701) is 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene is CCC(C)(CC)SC1=CC(C)(Sc2ccccc2)C=CC=C1.
What is the InChIKey of 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is IDXVHTBUKIFCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S2/c1-5-19(3,6-2)22-18-14-10-11-15-20(4,16-18)21-17-12-8-7-9-13-17/h7-16H,5-6H2,1-4H3.
What are the key properties of 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene?
7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 330.56 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123682701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).