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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Related Compounds

2-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]acetonitrile
CID 86725930
N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 159283738
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 79834999
ethane;1-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 145295879
3-(aminomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 115050777
[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine
CID 83825688
3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid
CID 24765047
1-(1-chlorocyclopropyl)-4-(trifluoromethyl)benzene
CID 69409357
4-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 69328287
2-methyl-1-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 62788683

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).