2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide

C24H40O2S — CID 89456377

IUPAC2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide
SMILESCCCCCCCCCCCCc1c(CCCCCC)ccc2c1S2(=O)=O
InChIInChI=1S/C24H40O2S/c1-3-5-7-9-10-11-12-13-14-16-18-22-21(17-15-8-6-4-2)19-20-23-24(22)27(23,25)26/h19-20H,3-18H2,1-2H3
InChIKeyMTNJJSUMQBDMFT-UHFFFAOYSA-N
MW392.65 g/mol
LogP7.42
Rot. Bonds16

About 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide

2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide (PubChem CID 89456377) has the molecular formula C24H40O2S and a molecular weight of 392.65 g/mol. Its IUPAC name is 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide.

Molecular Properties

Compound Name2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide
PubChem CID89456377
Molecular FormulaC24H40O2S
Molecular Weight392.65 g/mol
Exact Mass392.27
IUPAC Name2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide
SMILESCCCCCCCCCCCCc1c(CCCCCC)ccc2c1S2(=O)=O
InChIInChI=1S/C24H40O2S/c1-3-5-7-9-10-11-12-13-14-16-18-22-21(17-15-8-6-4-2)19-20-23-24(22)27(23,25)26/h19-20H,3-18H2,1-2H3
InChIKeyMTNJJSUMQBDMFT-UHFFFAOYSA-N
XLogP7.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide?
The IUPAC name of 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide (CID 89456377) is 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide.
What is the SMILES notation for 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide?
The canonical SMILES for 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide is CCCCCCCCCCCCc1c(CCCCCC)ccc2c1S2(=O)=O.
What is the InChIKey of 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide?
The InChIKey is MTNJJSUMQBDMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S/c1-3-5-7-9-10-11-12-13-14-16-18-22-21(17-15-8-6-4-2)19-20-23-24(22)27(23,25)26/h19-20H,3-18H2,1-2H3.
What are the key properties of 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide?
2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide has a molecular weight of 392.65 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide is sourced from PubChem (CID 89456377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).