1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene

C9H14S — CID 20605795

IUPAC1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=C(C)CCC(C)=C1
InChIInChI=1S/C9H14S/c1-7-4-5-8(2)9(6-7)10-3/h6H,4-5H2,1-3H3
InChIKeyHFYYGDZYASIXDG-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.36
Rot. Bonds1

About 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene

1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene (PubChem CID 20605795) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene
PubChem CID20605795
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=C(C)CCC(C)=C1
InChIInChI=1S/C9H14S/c1-7-4-5-8(2)9(6-7)10-3/h6H,4-5H2,1-3H3
InChIKeyHFYYGDZYASIXDG-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene (CID 20605795) is 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene is CSC1=C(C)CCC(C)=C1.
What is the InChIKey of 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is HFYYGDZYASIXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-7-4-5-8(2)9(6-7)10-3/h6H,4-5H2,1-3H3.
What are the key properties of 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene?
1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 154.28 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 20605795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).