1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene

C14H17F3OS — CID 123439070

IUPAC1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene
SMILESCSOCC1(c2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C14H17F3OS/c1-19-18-10-13(8-2-3-9-13)11-4-6-12(7-5-11)14(15,16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyWWXVLTNBEQABJT-UHFFFAOYSA-N
MW290.35 g/mol
LogP4.81
Rot. Bonds4

About 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene

1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene (PubChem CID 123439070) has the molecular formula C14H17F3OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene
PubChem CID123439070
Molecular FormulaC14H17F3OS
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Name1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene
SMILESCSOCC1(c2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C14H17F3OS/c1-19-18-10-13(8-2-3-9-13)11-4-6-12(7-5-11)14(15,16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyWWXVLTNBEQABJT-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene (CID 123439070) is 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene is CSOCC1(c2ccc(C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene?
The InChIKey is WWXVLTNBEQABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3OS/c1-19-18-10-13(8-2-3-9-13)11-4-6-12(7-5-11)14(15,16)17/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene?
1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene has a molecular weight of 290.35 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 123439070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).