1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene

C13H22O2S2 — CID 123478991

IUPAC1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene
SMILESCOCCSC1=C(SCCOC)CCC(C)=C1
InChIInChI=1S/C13H22O2S2/c1-11-4-5-12(16-8-6-14-2)13(10-11)17-9-7-15-3/h10H,4-9H2,1-3H3
InChIKeyJGSMOUWCHHZCLR-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.70
Rot. Bonds8

About 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene

1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene (PubChem CID 123478991) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene
PubChem CID123478991
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Name1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene
SMILESCOCCSC1=C(SCCOC)CCC(C)=C1
InChIInChI=1S/C13H22O2S2/c1-11-4-5-12(16-8-6-14-2)13(10-11)17-9-7-15-3/h10H,4-9H2,1-3H3
InChIKeyJGSMOUWCHHZCLR-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene (CID 123478991) is 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene is COCCSC1=C(SCCOC)CCC(C)=C1.
What is the InChIKey of 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene?
The InChIKey is JGSMOUWCHHZCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-11-4-5-12(16-8-6-14-2)13(10-11)17-9-7-15-3/h10H,4-9H2,1-3H3.
What are the key properties of 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene?
1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene has a molecular weight of 274.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 123478991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).