1,1,1-trifluoropropane-2-thiol

C3H5F3S — CID 15587763

IUPAC1,1,1-trifluoropropane-2-thiol
SMILESCC(S)C(F)(F)F
InChIInChI=1S/C3H5F3S/c1-2(7)3(4,5)6/h2,7H,1H3
InChIKeyUJOUOGWTVBKKOQ-UHFFFAOYSA-N
MW130.13 g/mol
LogP1.87
Rot. Bonds

About 1,1,1-trifluoropropane-2-thiol

1,1,1-trifluoropropane-2-thiol (PubChem CID 15587763) has the molecular formula C3H5F3S and a molecular weight of 130.13 g/mol. Its IUPAC name is 1,1,1-trifluoropropane-2-thiol.

Molecular Properties

Compound Name1,1,1-trifluoropropane-2-thiol
PubChem CID15587763
Molecular FormulaC3H5F3S
Molecular Weight130.13 g/mol
Exact Mass130.01
IUPAC Name1,1,1-trifluoropropane-2-thiol
SMILESCC(S)C(F)(F)F
InChIInChI=1S/C3H5F3S/c1-2(7)3(4,5)6/h2,7H,1H3
InChIKeyUJOUOGWTVBKKOQ-UHFFFAOYSA-N
XLogP1.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.13
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,1,1-trifluoropropane-2-thiol?
The IUPAC name of 1,1,1-trifluoropropane-2-thiol (CID 15587763) is 1,1,1-trifluoropropane-2-thiol.
What is the SMILES notation for 1,1,1-trifluoropropane-2-thiol?
The canonical SMILES for 1,1,1-trifluoropropane-2-thiol is CC(S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropane-2-thiol?
The InChIKey is UJOUOGWTVBKKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3S/c1-2(7)3(4,5)6/h2,7H,1H3.
What are the key properties of 1,1,1-trifluoropropane-2-thiol?
1,1,1-trifluoropropane-2-thiol has a molecular weight of 130.13 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropane-2-thiol is sourced from PubChem (CID 15587763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).