2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C18H20F3NOS2 — CID 54358775

IUPAC2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC1(c2ccc(N)c(C(O)(C#CC3CC3)C(F)(F)F)c2)SCCCS1
InChIInChI=1S/C18H20F3NOS2/c1-16(24-9-2-10-25-16)13-5-6-15(22)14(11-13)17(23,18(19,20)21)8-7-12-3-4-12/h5-6,11-12,23H,2-4,9-10,22H2,1H3
InChIKeyUKZNRKFXQOCYBL-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.47
Rot. Bonds2

About 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 54358775) has the molecular formula C18H20F3NOS2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID54358775
Molecular FormulaC18H20F3NOS2
Molecular Weight387.49 g/mol
Exact Mass387.09
IUPAC Name2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC1(c2ccc(N)c(C(O)(C#CC3CC3)C(F)(F)F)c2)SCCCS1
InChIInChI=1S/C18H20F3NOS2/c1-16(24-9-2-10-25-16)13-5-6-15(22)14(11-13)17(23,18(19,20)21)8-7-12-3-4-12/h5-6,11-12,23H,2-4,9-10,22H2,1H3
InChIKeyUKZNRKFXQOCYBL-UHFFFAOYSA-N
XLogP4.47
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 54358775) is 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is CC1(c2ccc(N)c(C(O)(C#CC3CC3)C(F)(F)F)c2)SCCCS1.
What is the InChIKey of 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is UKZNRKFXQOCYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NOS2/c1-16(24-9-2-10-25-16)13-5-6-15(22)14(11-13)17(23,18(19,20)21)8-7-12-3-4-12/h5-6,11-12,23H,2-4,9-10,22H2,1H3.
What are the key properties of 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 387.49 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2-methyl-1,3-dithian-2-yl)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 54358775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).