1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene

C16H15F3O2S — CID 94812111

IUPAC1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
SMILESCOc1cccc(C[S@@](=O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3O2S/c1-21-15-7-3-5-13(9-15)11-22(20)10-12-4-2-6-14(8-12)16(17,18)19/h2-9H,10-11H2,1H3/t22-/m0/s1
InChIKeyRUDBOMUORPUAGQ-QFIPXVFZSA-N
MW328.36 g/mol
LogP4.16
Rot. Bonds5

About 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene

1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene (PubChem CID 94812111) has the molecular formula C16H15F3O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
PubChem CID94812111
Molecular FormulaC16H15F3O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Name1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
SMILESCOc1cccc(C[S@@](=O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3O2S/c1-21-15-7-3-5-13(9-15)11-22(20)10-12-4-2-6-14(8-12)16(17,18)19/h2-9H,10-11H2,1H3/t22-/m0/s1
InChIKeyRUDBOMUORPUAGQ-QFIPXVFZSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
CID 94792829
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
CID 58684611
4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
CID 81195470
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 67361234
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770
1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene
CID 52509826
(2S)-2-(3-methoxyphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100704874

Frequently Asked Questions

What is the IUPAC name of 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene (CID 94812111) is 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene is COc1cccc(C[S@@](=O)Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene?
The InChIKey is RUDBOMUORPUAGQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C16H15F3O2S/c1-21-15-7-3-5-13(9-15)11-22(20)10-12-4-2-6-14(8-12)16(17,18)19/h2-9H,10-11H2,1H3/t22-/m0/s1.
What are the key properties of 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene?
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene has a molecular weight of 328.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 94812111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).