1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene

C14H19F3O2S — CID 58678947

IUPAC1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene
SMILESCC(C)OCCOCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3O2S/c1-11(2)19-7-6-18-8-9-20-13-5-3-4-12(10-13)14(15,16)17/h3-5,10-11H,6-9H2,1-2H3
InChIKeyKKXCRLHZFAHOEH-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.24
Rot. Bonds8

About 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene

1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene (PubChem CID 58678947) has the molecular formula C14H19F3O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene
PubChem CID58678947
Molecular FormulaC14H19F3O2S
Molecular Weight308.36 g/mol
Exact Mass308.11
IUPAC Name1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene
SMILESCC(C)OCCOCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3O2S/c1-11(2)19-7-6-18-8-9-20-13-5-3-4-12(10-13)14(15,16)17/h3-5,10-11H,6-9H2,1-2H3
InChIKeyKKXCRLHZFAHOEH-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene (CID 58678947) is 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene is CC(C)OCCOCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene?
The InChIKey is KKXCRLHZFAHOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2S/c1-11(2)19-7-6-18-8-9-20-13-5-3-4-12(10-13)14(15,16)17/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene?
1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene has a molecular weight of 308.36 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 58678947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).