2-ethyl-3-(trifluoromethoxy)benzenethiol

C9H9F3OS — CID 170999052

IUPAC2-ethyl-3-(trifluoromethoxy)benzenethiol
SMILESCCc1c(S)cccc1OC(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-2-6-7(13-9(10,11)12)4-3-5-8(6)14/h3-5,14H,2H2,1H3
InChIKeyVGTAMACWMSVPDD-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.44
Rot. Bonds2

About 2-ethyl-3-(trifluoromethoxy)benzenethiol

2-ethyl-3-(trifluoromethoxy)benzenethiol (PubChem CID 170999052) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 2-ethyl-3-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name2-ethyl-3-(trifluoromethoxy)benzenethiol
PubChem CID170999052
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name2-ethyl-3-(trifluoromethoxy)benzenethiol
SMILESCCc1c(S)cccc1OC(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-2-6-7(13-9(10,11)12)4-3-5-8(6)14/h3-5,14H,2H2,1H3
InChIKeyVGTAMACWMSVPDD-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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

2-ethyl-1-fluoro-3-(trifluoromethoxy)benzene
CID 131169258
2-[2-ethyl-3-(trifluoromethoxy)phenyl]acetonitrile
CID 170999109
2-ethyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 91197714
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
[2-methoxy-6-(trifluoromethoxy)phenyl]methanol
CID 134638773
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 155183427
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
CID 170998210
1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
CID 75537263
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
[2-bromo-6-(trifluoromethoxy)phenyl]methanol
CID 66770602

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(trifluoromethoxy)benzenethiol?
The IUPAC name of 2-ethyl-3-(trifluoromethoxy)benzenethiol (CID 170999052) is 2-ethyl-3-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 2-ethyl-3-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 2-ethyl-3-(trifluoromethoxy)benzenethiol is CCc1c(S)cccc1OC(F)(F)F.
What is the InChIKey of 2-ethyl-3-(trifluoromethoxy)benzenethiol?
The InChIKey is VGTAMACWMSVPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-2-6-7(13-9(10,11)12)4-3-5-8(6)14/h3-5,14H,2H2,1H3.
What are the key properties of 2-ethyl-3-(trifluoromethoxy)benzenethiol?
2-ethyl-3-(trifluoromethoxy)benzenethiol has a molecular weight of 222.23 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 170999052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).