2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C8H13F3N2O2S — CID 106669595

IUPAC2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1CC(O)C(O)C1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)4(7(12)16)1-13-2-5(14)6(15)3-13/h4-6,14-15H,1-3H2,(H2,12,16)
InChIKeyLNDWKOMPZRIJRB-UHFFFAOYSA-N
MW258.26 g/mol
LogP-0.51
Rot. Bonds3

About 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 106669595) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID106669595
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1CC(O)C(O)C1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)4(7(12)16)1-13-2-5(14)6(15)3-13/h4-6,14-15H,1-3H2,(H2,12,16)
InChIKeyLNDWKOMPZRIJRB-UHFFFAOYSA-N
XLogP-0.51
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 106669595) is 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(CN1CC(O)C(O)C1)C(F)(F)F.
What is the InChIKey of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is LNDWKOMPZRIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c9-8(10,11)4(7(12)16)1-13-2-5(14)6(15)3-13/h4-6,14-15H,1-3H2,(H2,12,16).
What are the key properties of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 258.26 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 106669595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).