(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol

C9H9F3OS — CID 28974994

IUPAC(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
SMILESC[C@@H](S)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3OS/c1-6(14)7-2-4-8(5-3-7)13-9(10,11)12/h2-6,14H,1H3/t6-/m1/s1
InChIKeyGYXGPBJPXSJZIQ-ZCFIWIBFSA-N
MW222.23 g/mol
LogP3.58
Rot. Bonds2

About (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol

(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol (PubChem CID 28974994) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol.

Molecular Properties

Compound Name(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
PubChem CID28974994
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
SMILESC[C@@H](S)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3OS/c1-6(14)7-2-4-8(5-3-7)13-9(10,11)12/h2-6,14H,1H3/t6-/m1/s1
InChIKeyGYXGPBJPXSJZIQ-ZCFIWIBFSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
CID 66470056
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
[2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]hydrazine
CID 105305314
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
N,2-dimethyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]propan-2-amine
CID 59146343
(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 66511880
N,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-amine
CID 79298066
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379
[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]azanide
CID 162105991
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol?
The IUPAC name of (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol (CID 28974994) is (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol.
What is the SMILES notation for (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol?
The canonical SMILES for (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol is C[C@@H](S)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol?
The InChIKey is GYXGPBJPXSJZIQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-6(14)7-2-4-8(5-3-7)13-9(10,11)12/h2-6,14H,1H3/t6-/m1/s1.
What are the key properties of (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol?
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol has a molecular weight of 222.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol is sourced from PubChem (CID 28974994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).