(4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate

C8H15NO3S — CID 87104372

IUPAC(4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate
SMILESCC(=O)OC(CCS)C(N)C(C)=O
InChIInChI=1S/C8H15NO3S/c1-5(10)8(9)7(3-4-13)12-6(2)11/h7-8,13H,3-4,9H2,1-2H3
InChIKeySAJWESIQYXSIBF-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.15
Rot. Bonds5

About (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate

(4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate (PubChem CID 87104372) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate.

Molecular Properties

Compound Name(4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate
PubChem CID87104372
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name(4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate
SMILESCC(=O)OC(CCS)C(N)C(C)=O
InChIInChI=1S/C8H15NO3S/c1-5(10)8(9)7(3-4-13)12-6(2)11/h7-8,13H,3-4,9H2,1-2H3
InChIKeySAJWESIQYXSIBF-UHFFFAOYSA-N
XLogP0.15
TPSA69.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
methyl 2-amino-4-sulfanylbutaneperoxoate
CID 129143638
[3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate
CID 66680498
2-amino-4-sulfanylbutanoic acid
CID 778
(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
1-aminobutyl acetate
CID 22643639
[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
CID 11760214
(4-acetyloxy-7-amino-2-oxoheptan-3-yl)azanium
CID 123286969
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
CID 142639928
(2S)-2-aminopropanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 87099321
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate?
The IUPAC name of (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate (CID 87104372) is (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate.
What is the SMILES notation for (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate?
The canonical SMILES for (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate is CC(=O)OC(CCS)C(N)C(C)=O.
What is the InChIKey of (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate?
The InChIKey is SAJWESIQYXSIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5(10)8(9)7(3-4-13)12-6(2)11/h7-8,13H,3-4,9H2,1-2H3.
What are the key properties of (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate?
(4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate has a molecular weight of 205.28 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate is sourced from PubChem (CID 87104372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).