3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol

C8H16F3NOS — CID 66105091

IUPAC3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSC(C(C)N)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-5(3-13)4-14-7(6(2)12)8(9,10)11/h5-7,13H,3-4,12H2,1-2H3
InChIKeyHJZIRUMHGBVZKM-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.63
Rot. Bonds5

About 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol

3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol (PubChem CID 66105091) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol
PubChem CID66105091
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSC(C(C)N)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-5(3-13)4-14-7(6(2)12)8(9,10)11/h5-7,13H,3-4,12H2,1-2H3
InChIKeyHJZIRUMHGBVZKM-UHFFFAOYSA-N
XLogP1.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol (CID 66105091) is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol is CC(CO)CSC(C(C)N)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol?
The InChIKey is HJZIRUMHGBVZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-5(3-13)4-14-7(6(2)12)8(9,10)11/h5-7,13H,3-4,12H2,1-2H3.
What are the key properties of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol?
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol has a molecular weight of 231.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66105091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).