1-methylsulfanylcyclohexa-1,4-diene

C7H10S — CID 23432767

IUPAC1-methylsulfanylcyclohexa-1,4-diene
SMILESCSC1=CCC=CC1
InChIInChI=1S/C7H10S/c1-8-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
InChIKeyLKYWDWIYGIYVGF-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.58
Rot. Bonds1

About 1-methylsulfanylcyclohexa-1,4-diene

1-methylsulfanylcyclohexa-1,4-diene (PubChem CID 23432767) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is 1-methylsulfanylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-methylsulfanylcyclohexa-1,4-diene
PubChem CID23432767
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Name1-methylsulfanylcyclohexa-1,4-diene
SMILESCSC1=CCC=CC1
InChIInChI=1S/C7H10S/c1-8-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
InChIKeyLKYWDWIYGIYVGF-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylcyclohexa-1,4-diene?
The IUPAC name of 1-methylsulfanylcyclohexa-1,4-diene (CID 23432767) is 1-methylsulfanylcyclohexa-1,4-diene.
What is the SMILES notation for 1-methylsulfanylcyclohexa-1,4-diene?
The canonical SMILES for 1-methylsulfanylcyclohexa-1,4-diene is CSC1=CCC=CC1.
What is the InChIKey of 1-methylsulfanylcyclohexa-1,4-diene?
The InChIKey is LKYWDWIYGIYVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c1-8-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-methylsulfanylcyclohexa-1,4-diene?
1-methylsulfanylcyclohexa-1,4-diene has a molecular weight of 126.22 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylcyclohexa-1,4-diene is sourced from PubChem (CID 23432767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).