1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol

C11H12F2OS — CID 167006121

IUPAC1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol
SMILESCC(S)c1cc(F)c(F)cc1OC1CC1
InChIInChI=1S/C11H12F2OS/c1-6(15)8-4-9(12)10(13)5-11(8)14-7-2-3-7/h4-7,15H,2-3H2,1H3
InChIKeyHYWCWDDIJRDFHL-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.50
Rot. Bonds3

About 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol

1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol (PubChem CID 167006121) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol.

Molecular Properties

Compound Name1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol
PubChem CID167006121
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol
SMILESCC(S)c1cc(F)c(F)cc1OC1CC1
InChIInChI=1S/C11H12F2OS/c1-6(15)8-4-9(12)10(13)5-11(8)14-7-2-3-7/h4-7,15H,2-3H2,1H3
InChIKeyHYWCWDDIJRDFHL-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol?
The IUPAC name of 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol (CID 167006121) is 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol.
What is the SMILES notation for 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol?
The canonical SMILES for 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol is CC(S)c1cc(F)c(F)cc1OC1CC1.
What is the InChIKey of 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol?
The InChIKey is HYWCWDDIJRDFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-6(15)8-4-9(12)10(13)5-11(8)14-7-2-3-7/h4-7,15H,2-3H2,1H3.
What are the key properties of 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol?
1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol has a molecular weight of 230.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyloxy-4,5-difluorophenyl)ethanethiol is sourced from PubChem (CID 167006121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).