ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene

C11H18S — CID 143029310

IUPACethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene
SMILESCC.CSC1=CC=CCC=C1C
InChIInChI=1S/C9H12S.C2H6/c1-8-6-4-3-5-7-9(8)10-2;1-2/h3,5-7H,4H2,1-2H3;1-2H3
InChIKeyJEFZOWQOIZJWOD-UHFFFAOYSA-N
MW182.33 g/mol
LogP4.17
Rot. Bonds1

About ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene

ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene (PubChem CID 143029310) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene
PubChem CID143029310
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Nameethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene
SMILESCC.CSC1=CC=CCC=C1C
InChIInChI=1S/C9H12S.C2H6/c1-8-6-4-3-5-7-9(8)10-2;1-2/h3,5-7H,4H2,1-2H3;1-2H3
InChIKeyJEFZOWQOIZJWOD-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene (CID 143029310) is ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene is CC.CSC1=CC=CCC=C1C.
What is the InChIKey of ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is JEFZOWQOIZJWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S.C2H6/c1-8-6-4-3-5-7-9(8)10-2;1-2/h3,5-7H,4H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene?
ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 182.33 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143029310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).