5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol

C12H25NO2S — CID 176646149

IUPAC5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol
SMILESCC(C)NCC1CC(O)C(COC(C)C)S1
InChIInChI=1S/C12H25NO2S/c1-8(2)13-6-10-5-11(14)12(16-10)7-15-9(3)4/h8-14H,5-7H2,1-4H3
InChIKeyKJSZCSDIIWYIEE-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.64
Rot. Bonds6

About 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol

5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol (PubChem CID 176646149) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol
PubChem CID176646149
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol
SMILESCC(C)NCC1CC(O)C(COC(C)C)S1
InChIInChI=1S/C12H25NO2S/c1-8(2)13-6-10-5-11(14)12(16-10)7-15-9(3)4/h8-14H,5-7H2,1-4H3
InChIKeyKJSZCSDIIWYIEE-UHFFFAOYSA-N
XLogP1.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol (CID 176646149) is 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol is CC(C)NCC1CC(O)C(COC(C)C)S1.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol?
The InChIKey is KJSZCSDIIWYIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-8(2)13-6-10-5-11(14)12(16-10)7-15-9(3)4/h8-14H,5-7H2,1-4H3.
What are the key properties of 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol?
5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol has a molecular weight of 247.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-2-(propan-2-yloxymethyl)thiolan-3-ol is sourced from PubChem (CID 176646149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).