ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol

C13H21F3OS — CID 171099400

IUPACethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol
SMILESCC.CC.CC(O)(c1ccc(S)cc1)C(F)(F)F
InChIInChI=1S/C9H9F3OS.2C2H6/c1-8(13,9(10,11)12)6-2-4-7(14)5-3-6;2*1-2/h2-5,13-14H,1H3;2*1-2H3
InChIKeyYXOLKAVGNNNQRE-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.80
Rot. Bonds1

About ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol

ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol (PubChem CID 171099400) has the molecular formula C13H21F3OS and a molecular weight of 282.37 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol
PubChem CID171099400
Molecular FormulaC13H21F3OS
Molecular Weight282.37 g/mol
Exact Mass282.13
IUPAC Nameethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol
SMILESCC.CC.CC(O)(c1ccc(S)cc1)C(F)(F)F
InChIInChI=1S/C9H9F3OS.2C2H6/c1-8(13,9(10,11)12)6-2-4-7(14)5-3-6;2*1-2/h2-5,13-14H,1H3;2*1-2H3
InChIKeyYXOLKAVGNNNQRE-UHFFFAOYSA-N
XLogP4.80
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
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 ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol?
The IUPAC name of ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol (CID 171099400) is ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol.
What is the SMILES notation for ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol?
The canonical SMILES for ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol is CC.CC.CC(O)(c1ccc(S)cc1)C(F)(F)F.
What is the InChIKey of ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol?
The InChIKey is YXOLKAVGNNNQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS.2C2H6/c1-8(13,9(10,11)12)6-2-4-7(14)5-3-6;2*1-2/h2-5,13-14H,1H3;2*1-2H3.
What are the key properties of ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol?
ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol has a molecular weight of 282.37 g/mol, XLogP of 4.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol is sourced from PubChem (CID 171099400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).