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

C7H14F3NO2S — CID 79682047

IUPAC3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol
SMILESCC(N)C(SCC(O)CO)C(F)(F)F
InChIInChI=1S/C7H14F3NO2S/c1-4(11)6(7(8,9)10)14-3-5(13)2-12/h4-6,12-13H,2-3,11H2,1H3
InChIKeyNSMLQFQRIOLESV-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.35
Rot. Bonds5

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

3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol (PubChem CID 79682047) has the molecular formula C7H14F3NO2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol
PubChem CID79682047
Molecular FormulaC7H14F3NO2S
Molecular Weight233.25 g/mol
Exact Mass233.07
IUPAC Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol
SMILESCC(N)C(SCC(O)CO)C(F)(F)F
InChIInChI=1S/C7H14F3NO2S/c1-4(11)6(7(8,9)10)14-3-5(13)2-12/h4-6,12-13H,2-3,11H2,1H3
InChIKeyNSMLQFQRIOLESV-UHFFFAOYSA-N
XLogP0.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.35
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-trifluorobutan-2-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol (CID 79682047) is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol is CC(N)C(SCC(O)CO)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol?
The InChIKey is NSMLQFQRIOLESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO2S/c1-4(11)6(7(8,9)10)14-3-5(13)2-12/h4-6,12-13H,2-3,11H2,1H3.
What are the key properties of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol?
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylpropane-1,2-diol has a molecular weight of 233.25 g/mol, XLogP of 0.35, 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-trifluorobutan-2-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).