(3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol

C11H20F3NOS — CID 124844651

IUPAC(3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)(C)SCCN1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H20F3NOS/c1-9(2,3)17-7-6-15-5-4-10(16,8-15)11(12,13)14/h16H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyGOSGBBJZRAQKHY-JTQLQIEISA-N
MW271.35 g/mol
LogP2.52
Rot. Bonds3

About (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol

(3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 124844651) has the molecular formula C11H20F3NOS and a molecular weight of 271.35 g/mol. Its IUPAC name is (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID124844651
Molecular FormulaC11H20F3NOS
Molecular Weight271.35 g/mol
Exact Mass271.12
IUPAC Name(3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)(C)SCCN1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H20F3NOS/c1-9(2,3)17-7-6-15-5-4-10(16,8-15)11(12,13)14/h16H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyGOSGBBJZRAQKHY-JTQLQIEISA-N
XLogP2.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol (CID 124844651) is (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol is CC(C)(C)SCCN1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is GOSGBBJZRAQKHY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20F3NOS/c1-9(2,3)17-7-6-15-5-4-10(16,8-15)11(12,13)14/h16H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
(3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 271.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 124844651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).