1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene

C13H20S — CID 146588048

IUPAC1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene
SMILESCCC(C)C1=C(SC)C=CC(C)=CC1
InChIInChI=1S/C13H20S/c1-5-11(3)12-8-6-10(2)7-9-13(12)14-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyHUTZDKHMPHUEON-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.56
Rot. Bonds3

About 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene

1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene (PubChem CID 146588048) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene
PubChem CID146588048
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene
SMILESCCC(C)C1=C(SC)C=CC(C)=CC1
InChIInChI=1S/C13H20S/c1-5-11(3)12-8-6-10(2)7-9-13(12)14-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyHUTZDKHMPHUEON-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene (CID 146588048) is 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene is CCC(C)C1=C(SC)C=CC(C)=CC1.
What is the InChIKey of 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is HUTZDKHMPHUEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-5-11(3)12-8-6-10(2)7-9-13(12)14-4/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene?
1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 208.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 146588048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).