(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane

C14H23BrN2O2S — CID 163830731

IUPAC(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane
SMILESN[C@@H](CCCCCC(=O)CC1CC1)c1ncc(Br)o1.S
InChIInChI=1S/C14H21BrN2O2.H2S/c15-13-9-17-14(19-13)12(16)5-3-1-2-4-11(18)8-10-6-7-10;/h9-10,12H,1-8,16H2;1H2/t12-;/m0./s1
InChIKeyODKRYQWIHUWYCW-YDALLXLXSA-N
MW363.32 g/mol
LogP3.87
Rot. Bonds9

About (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane

(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane (PubChem CID 163830731) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane.

Molecular Properties

Compound Name(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane
PubChem CID163830731
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC Name(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane
SMILESN[C@@H](CCCCCC(=O)CC1CC1)c1ncc(Br)o1.S
InChIInChI=1S/C14H21BrN2O2.H2S/c15-13-9-17-14(19-13)12(16)5-3-1-2-4-11(18)8-10-6-7-10;/h9-10,12H,1-8,16H2;1H2/t12-;/m0./s1
InChIKeyODKRYQWIHUWYCW-YDALLXLXSA-N
XLogP3.87
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane?
The IUPAC name of (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane (CID 163830731) is (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane.
What is the SMILES notation for (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane?
The canonical SMILES for (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane is N[C@@H](CCCCCC(=O)CC1CC1)c1ncc(Br)o1.S.
What is the InChIKey of (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane?
The InChIKey is ODKRYQWIHUWYCW-YDALLXLXSA-N. The full InChI is InChI=1S/C14H21BrN2O2.H2S/c15-13-9-17-14(19-13)12(16)5-3-1-2-4-11(18)8-10-6-7-10;/h9-10,12H,1-8,16H2;1H2/t12-;/m0./s1.
What are the key properties of (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane?
(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane has a molecular weight of 363.32 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one;sulfane is sourced from PubChem (CID 163830731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).