3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol

C6H12F3NO2S — CID 79683457

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol
SMILESNCC(SCC(O)CO)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c7-6(8,9)5(1-10)13-3-4(12)2-11/h4-5,11-12H,1-3,10H2
InChIKeyBNJIMEONUIVUMV-UHFFFAOYSA-N
MW219.23 g/mol
LogP-0.04
Rot. Bonds5

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol

3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol (PubChem CID 79683457) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol
PubChem CID79683457
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol
SMILESNCC(SCC(O)CO)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c7-6(8,9)5(1-10)13-3-4(12)2-11/h4-5,11-12H,1-3,10H2
InChIKeyBNJIMEONUIVUMV-UHFFFAOYSA-N
XLogP-0.04
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol (CID 79683457) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol is NCC(SCC(O)CO)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol?
The InChIKey is BNJIMEONUIVUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c7-6(8,9)5(1-10)13-3-4(12)2-11/h4-5,11-12H,1-3,10H2.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol?
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol has a molecular weight of 219.23 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79683457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).