1-(3,3,3-trifluoropropoxy)ethanethiol

C5H9F3OS — CID 173032125

IUPAC1-(3,3,3-trifluoropropoxy)ethanethiol
SMILESCC(S)OCCC(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-4(10)9-3-2-5(6,7)8/h4,10H,2-3H2,1H3
InChIKeyMPNBRLVHVREQBC-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.23
Rot. Bonds3

About 1-(3,3,3-trifluoropropoxy)ethanethiol

1-(3,3,3-trifluoropropoxy)ethanethiol (PubChem CID 173032125) has the molecular formula C5H9F3OS and a molecular weight of 174.19 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropoxy)ethanethiol.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropoxy)ethanethiol
PubChem CID173032125
Molecular FormulaC5H9F3OS
Molecular Weight174.19 g/mol
Exact Mass174.03
IUPAC Name1-(3,3,3-trifluoropropoxy)ethanethiol
SMILESCC(S)OCCC(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-4(10)9-3-2-5(6,7)8/h4,10H,2-3H2,1H3
InChIKeyMPNBRLVHVREQBC-UHFFFAOYSA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropoxy)ethanethiol?
The IUPAC name of 1-(3,3,3-trifluoropropoxy)ethanethiol (CID 173032125) is 1-(3,3,3-trifluoropropoxy)ethanethiol.
What is the SMILES notation for 1-(3,3,3-trifluoropropoxy)ethanethiol?
The canonical SMILES for 1-(3,3,3-trifluoropropoxy)ethanethiol is CC(S)OCCC(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoropropoxy)ethanethiol?
The InChIKey is MPNBRLVHVREQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS/c1-4(10)9-3-2-5(6,7)8/h4,10H,2-3H2,1H3.
What are the key properties of 1-(3,3,3-trifluoropropoxy)ethanethiol?
1-(3,3,3-trifluoropropoxy)ethanethiol has a molecular weight of 174.19 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropoxy)ethanethiol is sourced from PubChem (CID 173032125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).