(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane

C12H13F3OS — CID 135044364

IUPAC(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane
SMILESCOc1ccc([C@@H]2SCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-16-9-4-2-8(3-5-9)11-10(6-7-17-11)12(13,14)15/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyHHXYVKODCTYOLE-MNOVXSKESA-N
MW262.30 g/mol
LogP4.05
Rot. Bonds2

About (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane

(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane (PubChem CID 135044364) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane.

Molecular Properties

Compound Name(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane
PubChem CID135044364
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane
SMILESCOc1ccc([C@@H]2SCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-16-9-4-2-8(3-5-9)11-10(6-7-17-11)12(13,14)15/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyHHXYVKODCTYOLE-MNOVXSKESA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methoxyphenyl)-1,3-dithiolane
CID 23175
16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 102027530
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol
CID 59898297
2-(4-methoxyphenyl)thiomorpholin-3-one
CID 14480955
bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013
3-(4-methoxyphenyl)-1-methylazetidine
CID 134399978
(2S)-2-(4-methoxyphenyl)azetidine
CID 55278634
(2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane
CID 101220227
2-(4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 172635786
(2S,5R)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)oxolane
CID 11807821
(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
CID 71712627

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane?
The IUPAC name of (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane (CID 135044364) is (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane.
What is the SMILES notation for (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane?
The canonical SMILES for (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane is COc1ccc([C@@H]2SCC[C@H]2C(F)(F)F)cc1.
What is the InChIKey of (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane?
The InChIKey is HHXYVKODCTYOLE-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13F3OS/c1-16-9-4-2-8(3-5-9)11-10(6-7-17-11)12(13,14)15/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane?
(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane has a molecular weight of 262.30 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane is sourced from PubChem (CID 135044364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).