(2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol

C7H11F3N4OS — CID 99704471

IUPAC(2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol
SMILESCC(C)n1nnnc1SC[C@@H](O)C(F)(F)F
InChIInChI=1S/C7H11F3N4OS/c1-4(2)14-6(11-12-13-14)16-3-5(15)7(8,9)10/h4-5,15H,3H2,1-2H3/t5-/m1/s1
InChIKeyVSQDPYZLZPOLRS-RXMQYKEDSA-N
MW256.25 g/mol
LogP1.27
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol

(2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol (PubChem CID 99704471) has the molecular formula C7H11F3N4OS and a molecular weight of 256.25 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol
PubChem CID99704471
Molecular FormulaC7H11F3N4OS
Molecular Weight256.25 g/mol
Exact Mass256.06
IUPAC Name(2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol
SMILESCC(C)n1nnnc1SC[C@@H](O)C(F)(F)F
InChIInChI=1S/C7H11F3N4OS/c1-4(2)14-6(11-12-13-14)16-3-5(15)7(8,9)10/h4-5,15H,3H2,1-2H3/t5-/m1/s1
InChIKeyVSQDPYZLZPOLRS-RXMQYKEDSA-N
XLogP1.27
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol (CID 99704471) is (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol is CC(C)n1nnnc1SC[C@@H](O)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol?
The InChIKey is VSQDPYZLZPOLRS-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H11F3N4OS/c1-4(2)14-6(11-12-13-14)16-3-5(15)7(8,9)10/h4-5,15H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol?
(2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol has a molecular weight of 256.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 99704471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).