1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene

C12H15F3O3S2 — CID 56818283

IUPAC1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
SMILESCS(=O)(=O)CCSCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S2/c1-20(16,17)7-6-19-8-10-2-4-11(5-3-10)18-9-12(13,14)15/h2-5H,6-9H2,1H3
InChIKeyKDVOUPBXFWEHHF-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.91
Rot. Bonds7

About 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene

1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 56818283) has the molecular formula C12H15F3O3S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID56818283
Molecular FormulaC12H15F3O3S2
Molecular Weight328.38 g/mol
Exact Mass328.04
IUPAC Name1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
SMILESCS(=O)(=O)CCSCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S2/c1-20(16,17)7-6-19-8-10-2-4-11(5-3-10)18-9-12(13,14)15/h2-5H,6-9H2,1H3
InChIKeyKDVOUPBXFWEHHF-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
CID 60657009
1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 86812646
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111634778
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
1-fluorosulfonyloxy-4-(2,2,2-trifluoroethoxy)benzene
CID 146049120
5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine
CID 75515578
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
1-(2-bromoethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 67763209
1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 60907315
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871014
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene (CID 56818283) is 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene is CS(=O)(=O)CCSCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is KDVOUPBXFWEHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S2/c1-20(16,17)7-6-19-8-10-2-4-11(5-3-10)18-9-12(13,14)15/h2-5H,6-9H2,1H3.
What are the key properties of 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene?
1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 328.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 56818283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).