1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene

C11H13F3OS — CID 141404914

IUPAC1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene
SMILESCOCCSCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3OS/c1-15-5-6-16-8-9-3-2-4-10(7-9)11(12,13)14/h2-4,7H,5-6,8H2,1H3
InChIKeyLZSRPHGIPZZDAM-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.59
Rot. Bonds5

About 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene

1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene (PubChem CID 141404914) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene
PubChem CID141404914
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene
SMILESCOCCSCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3OS/c1-15-5-6-16-8-9-3-2-4-10(7-9)11(12,13)14/h2-4,7H,5-6,8H2,1H3
InChIKeyLZSRPHGIPZZDAM-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371
1,1,1-Trifluoro-3-(3-phenylpropylsulfanyl)propan-2-one
CID 76320271
3-(2,6-Dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76320290
1,1,1-Trifluoro-3-[(4-methylphenyl)methylsulfanyl]propan-2-one
CID 76313034
1,1,1-Trifluoro-3-[(3-methylphenyl)methylsulfanyl]propan-2-one
CID 76323913
Benzyl 1H,1H-heptafluorobutyl sulfide
CID 85760819
3-Benzylsulfanyl-1,1,1-trifluoropropan-2-one
CID 13537622
(Z)-(2-Ethylsulfanyl-3,3,3-trifluoro-propenyl)-benzene
CID 11009817
S-benzyl 2,2,2-trifluoroethanethioate
CID 10656523
1,1,1-Trifluoro-2-benzylthiopropene
CID 13699602

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene (CID 141404914) is 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene is COCCSCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene?
The InChIKey is LZSRPHGIPZZDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c1-15-5-6-16-8-9-3-2-4-10(7-9)11(12,13)14/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene?
1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene has a molecular weight of 250.28 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 141404914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).