1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene

C19H18ClF3OS — CID 141114078

IUPAC1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene
SMILESCC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccccc1Cl
InChIInChI=1S/C19H18ClF3OS/c1-13(2)14(12-25-18-6-4-3-5-17(18)20)11-24-16-9-7-15(8-10-16)19(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyPVNGONUMFHLIBE-UHFFFAOYSA-N
MW386.87 g/mol
LogP6.87
Rot. Bonds6

About 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene

1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene (PubChem CID 141114078) has the molecular formula C19H18ClF3OS and a molecular weight of 386.87 g/mol. Its IUPAC name is 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene
PubChem CID141114078
Molecular FormulaC19H18ClF3OS
Molecular Weight386.87 g/mol
Exact Mass386.07
IUPAC Name1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene
SMILESCC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccccc1Cl
InChIInChI=1S/C19H18ClF3OS/c1-13(2)14(12-25-18-6-4-3-5-17(18)20)11-24-16-9-7-15(8-10-16)19(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyPVNGONUMFHLIBE-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.87
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene?
The IUPAC name of 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene (CID 141114078) is 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene?
The canonical SMILES for 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene is CC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene?
The InChIKey is PVNGONUMFHLIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3OS/c1-13(2)14(12-25-18-6-4-3-5-17(18)20)11-24-16-9-7-15(8-10-16)19(21,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene?
1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene has a molecular weight of 386.87 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylbenzene is sourced from PubChem (CID 141114078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).