carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene

C23H25F3O3S — CID 162171891

IUPACcarbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene
SMILESC=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCCC)c(C)c1.O=C=O
InChIInChI=1S/C22H25F3OS.CO2/c1-4-13-26-21-12-11-20(14-17(21)3)27-15-16(2)5-6-18-7-9-19(10-8-18)22(23,24)25;2-1-3/h7-12,14H,2,4-6,13,15H2,1,3H3;
InChIKeyZNXCUGQCNVKUMX-UHFFFAOYSA-N
MW438.51 g/mol
LogP6.50
Rot. Bonds9

About carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene

carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene (PubChem CID 162171891) has the molecular formula C23H25F3O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene.

Molecular Properties

Compound Namecarbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene
PubChem CID162171891
Molecular FormulaC23H25F3O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Namecarbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene
SMILESC=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCCC)c(C)c1.O=C=O
InChIInChI=1S/C22H25F3OS.CO2/c1-4-13-26-21-12-11-20(14-17(21)3)27-15-16(2)5-6-18-7-9-19(10-8-18)22(23,24)25;2-1-3/h7-12,14H,2,4-6,13,15H2,1,3H3;
InChIKeyZNXCUGQCNVKUMX-UHFFFAOYSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene?
The IUPAC name of carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene (CID 162171891) is carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene.
What is the SMILES notation for carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene?
The canonical SMILES for carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene is C=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCCC)c(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene?
The InChIKey is ZNXCUGQCNVKUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3OS.CO2/c1-4-13-26-21-12-11-20(14-17(21)3)27-15-16(2)5-6-18-7-9-19(10-8-18)22(23,24)25;2-1-3/h7-12,14H,2,4-6,13,15H2,1,3H3;.
What are the key properties of carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene?
carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene has a molecular weight of 438.51 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene is sourced from PubChem (CID 162171891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).