1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol

C10H10ClF3OS — CID 130205034

IUPAC1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol
SMILESCC(S)OCc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C10H10ClF3OS/c1-6(16)15-5-7-8(10(12,13)14)3-2-4-9(7)11/h2-4,6,16H,5H2,1H3
InChIKeyFFXWQURAWAPLBU-UHFFFAOYSA-N
MW270.70 g/mol
LogP4.15
Rot. Bonds3

About 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol

1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol (PubChem CID 130205034) has the molecular formula C10H10ClF3OS and a molecular weight of 270.70 g/mol. Its IUPAC name is 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol.

Molecular Properties

Compound Name1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol
PubChem CID130205034
Molecular FormulaC10H10ClF3OS
Molecular Weight270.70 g/mol
Exact Mass270.01
IUPAC Name1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol
SMILESCC(S)OCc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C10H10ClF3OS/c1-6(16)15-5-7-8(10(12,13)14)3-2-4-9(7)11/h2-4,6,16H,5H2,1H3
InChIKeyFFXWQURAWAPLBU-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene
CID 176829052
1-[2-chloro-6-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82678213
2-[2-chloro-6-(trifluoromethyl)phenyl]ethanol
CID 68633645
2-[(2R)-butan-2-yl]-1-chloro-3-(trifluoromethyl)benzene
CID 131992955
2-[(2-chloro-6-fluorophenyl)methoxy]propane-1-thiol
CID 130205078
1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-2-phenylhydrazine
CID 169384542
2-[2-chloro-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117347970
1-chloro-2-(chloromethyl)-3-[2-(trifluoromethyl)phenoxy]benzene
CID 28946947
2-[(2,6-dichlorophenyl)methoxy]propanal
CID 71342510
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 83307890
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
CID 171227171

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol?
The IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol (CID 130205034) is 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol.
What is the SMILES notation for 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol?
The canonical SMILES for 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol is CC(S)OCc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol?
The InChIKey is FFXWQURAWAPLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3OS/c1-6(16)15-5-7-8(10(12,13)14)3-2-4-9(7)11/h2-4,6,16H,5H2,1H3.
What are the key properties of 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol?
1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol has a molecular weight of 270.70 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol is sourced from PubChem (CID 130205034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).