1-ethyl-4-methylsulfanylcyclohexa-1,3-diene

C9H14S — CID 89055938

IUPAC1-ethyl-4-methylsulfanylcyclohexa-1,3-diene
SMILESCCC1=CC=C(SC)CC1
InChIInChI=1S/C9H14S/c1-3-8-4-6-9(10-2)7-5-8/h4,6H,3,5,7H2,1-2H3
InChIKeyMKDSTESGCYRBPJ-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.36
Rot. Bonds2

About 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene

1-ethyl-4-methylsulfanylcyclohexa-1,3-diene (PubChem CID 89055938) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethyl-4-methylsulfanylcyclohexa-1,3-diene
PubChem CID89055938
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name1-ethyl-4-methylsulfanylcyclohexa-1,3-diene
SMILESCCC1=CC=C(SC)CC1
InChIInChI=1S/C9H14S/c1-3-8-4-6-9(10-2)7-5-8/h4,6H,3,5,7H2,1-2H3
InChIKeyMKDSTESGCYRBPJ-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene (CID 89055938) is 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene is CCC1=CC=C(SC)CC1.
What is the InChIKey of 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is MKDSTESGCYRBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-3-8-4-6-9(10-2)7-5-8/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene?
1-ethyl-4-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 154.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 89055938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).