O-(2-acetamidoethyl) 3-oxohexanethioate

C10H17NO3S — CID 135389850

IUPACO-(2-acetamidoethyl) 3-oxohexanethioate
SMILESCCCC(=O)CC(=S)OCCNC(C)=O
InChIInChI=1S/C10H17NO3S/c1-3-4-9(13)7-10(15)14-6-5-11-8(2)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyVDNGOQRUEIOLCR-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.23
Rot. Bonds7

About O-(2-acetamidoethyl) 3-oxohexanethioate

O-(2-acetamidoethyl) 3-oxohexanethioate (PubChem CID 135389850) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is O-(2-acetamidoethyl) 3-oxohexanethioate.

Molecular Properties

Compound NameO-(2-acetamidoethyl) 3-oxohexanethioate
PubChem CID135389850
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC NameO-(2-acetamidoethyl) 3-oxohexanethioate
SMILESCCCC(=O)CC(=S)OCCNC(C)=O
InChIInChI=1S/C10H17NO3S/c1-3-4-9(13)7-10(15)14-6-5-11-8(2)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyVDNGOQRUEIOLCR-UHFFFAOYSA-N
XLogP1.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate
CID 135389887
O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 121002948
2-acetamidoethyl propanoate
CID 54208768
2-acetamidoethyl hydrogen carbonate
CID 150133482
2-acetamidoethyl prop-2-enoate
CID 23089005
2-acetamidoethyl prop-2-enoate;ethane
CID 158515563
2-acetamidoethyl 2-fluoroacetate
CID 45254008
2-acetamidoethyl iodomethyl carbonate
CID 11748163
carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide
CID 88780943
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid
CID 118437627
2-(butylcarbamothioylamino)ethyl acetate
CID 176996768

Frequently Asked Questions

What is the IUPAC name of O-(2-acetamidoethyl) 3-oxohexanethioate?
The IUPAC name of O-(2-acetamidoethyl) 3-oxohexanethioate (CID 135389850) is O-(2-acetamidoethyl) 3-oxohexanethioate.
What is the SMILES notation for O-(2-acetamidoethyl) 3-oxohexanethioate?
The canonical SMILES for O-(2-acetamidoethyl) 3-oxohexanethioate is CCCC(=O)CC(=S)OCCNC(C)=O.
What is the InChIKey of O-(2-acetamidoethyl) 3-oxohexanethioate?
The InChIKey is VDNGOQRUEIOLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-4-9(13)7-10(15)14-6-5-11-8(2)12/h3-7H2,1-2H3,(H,11,12).
What are the key properties of O-(2-acetamidoethyl) 3-oxohexanethioate?
O-(2-acetamidoethyl) 3-oxohexanethioate has a molecular weight of 231.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-acetamidoethyl) 3-oxohexanethioate is sourced from PubChem (CID 135389850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).