(1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile

C14H14F3NOS — CID 66918822

IUPAC(1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile
SMILESCO[C@H]1C[C@@H](Sc2ccccc2C(F)(F)F)C[C@@H]1C#N
InChIInChI=1S/C14H14F3NOS/c1-19-12-7-10(6-9(12)8-18)20-13-5-3-2-4-11(13)14(15,16)17/h2-5,9-10,12H,6-7H2,1H3/t9-,10+,12+/m1/s1
InChIKeyYIBNVAQWGBMMMF-SCVCMEIPSA-N
MW301.33 g/mol
LogP4.11
Rot. Bonds3

About (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile

(1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile (PubChem CID 66918822) has the molecular formula C14H14F3NOS and a molecular weight of 301.33 g/mol. Its IUPAC name is (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile
PubChem CID66918822
Molecular FormulaC14H14F3NOS
Molecular Weight301.33 g/mol
Exact Mass301.07
IUPAC Name(1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile
SMILESCO[C@H]1C[C@@H](Sc2ccccc2C(F)(F)F)C[C@@H]1C#N
InChIInChI=1S/C14H14F3NOS/c1-19-12-7-10(6-9(12)8-18)20-13-5-3-2-4-11(13)14(15,16)17/h2-5,9-10,12H,6-7H2,1H3/t9-,10+,12+/m1/s1
InChIKeyYIBNVAQWGBMMMF-SCVCMEIPSA-N
XLogP4.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile
CID 66918765
(1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile
CID 68789400
(1R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile
CID 68793718
(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile
CID 68793719
4-[4-Bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile
CID 77554745
trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile
CID 140558437
1-(3-Methoxycyclopentyl)sulfanyl-2-(trifluoromethyl)benzene
CID 141282852
2-Fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile
CID 84589599
2-fluoro-6-[(2R,3R)-2-methyloxolan-3-yl]sulfanylbenzonitrile
CID 97605733
2-fluoro-6-[(2S,3R)-2-methyloxolan-3-yl]sulfanylbenzonitrile
CID 97605734
2-fluoro-6-[(2R,3S)-2-methyloxolan-3-yl]sulfanylbenzonitrile
CID 97605735
2-fluoro-6-[(2S,3S)-2-methyloxolan-3-yl]sulfanylbenzonitrile
CID 97605737

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile?
The IUPAC name of (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile (CID 66918822) is (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile is CO[C@H]1C[C@@H](Sc2ccccc2C(F)(F)F)C[C@@H]1C#N.
What is the InChIKey of (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile?
The InChIKey is YIBNVAQWGBMMMF-SCVCMEIPSA-N. The full InChI is InChI=1S/C14H14F3NOS/c1-19-12-7-10(6-9(12)8-18)20-13-5-3-2-4-11(13)14(15,16)17/h2-5,9-10,12H,6-7H2,1H3/t9-,10+,12+/m1/s1.
What are the key properties of (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile?
(1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile has a molecular weight of 301.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 66918822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).