3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol

C9H18F3NOS — CID 66136288

IUPAC3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol
SMILESCCC(N)C(SC(C)CCO)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-3-7(13)8(9(10,11)12)15-6(2)4-5-14/h6-8,14H,3-5,13H2,1-2H3
InChIKeyXNKOJTGWHHFPBF-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.16
Rot. Bonds6

About 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol

3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol (PubChem CID 66136288) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol
PubChem CID66136288
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol
SMILESCCC(N)C(SC(C)CCO)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-3-7(13)8(9(10,11)12)15-6(2)4-5-14/h6-8,14H,3-5,13H2,1-2H3
InChIKeyXNKOJTGWHHFPBF-UHFFFAOYSA-N
XLogP2.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.16
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-trifluoropentan-2-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol (CID 66136288) is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol is CCC(N)C(SC(C)CCO)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol?
The InChIKey is XNKOJTGWHHFPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-3-7(13)8(9(10,11)12)15-6(2)4-5-14/h6-8,14H,3-5,13H2,1-2H3.
What are the key properties of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol?
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylbutan-1-ol has a molecular weight of 245.31 g/mol, XLogP of 2.16, 6 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-trifluoropentan-2-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 66136288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).