S-(2-acetamidoethyl) 5-oxohexanethioate

C10H17NO3S — CID 125498006

IUPACS-(2-acetamidoethyl) 5-oxohexanethioate
SMILESCC(=O)CCCC(=O)SCCNC(C)=O
InChIInChI=1S/C10H17NO3S/c1-8(12)4-3-5-10(14)15-7-6-11-9(2)13/h3-7H2,1-2H3,(H,11,13)
InChIKeyRWAPNVBJRVEMPX-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.14
Rot. Bonds7

About S-(2-acetamidoethyl) 5-oxohexanethioate

S-(2-acetamidoethyl) 5-oxohexanethioate (PubChem CID 125498006) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 5-oxohexanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 5-oxohexanethioate
PubChem CID125498006
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC NameS-(2-acetamidoethyl) 5-oxohexanethioate
SMILESCC(=O)CCCC(=O)SCCNC(C)=O
InChIInChI=1S/C10H17NO3S/c1-8(12)4-3-5-10(14)15-7-6-11-9(2)13/h3-7H2,1-2H3,(H,11,13)
InChIKeyRWAPNVBJRVEMPX-UHFFFAOYSA-N
XLogP1.14
TPSA63.24 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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate
CID 123548904
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
N-(8-oxononyl)acetamide
CID 58114719
S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
CID 134297811
N-(2-aminosulfanylethyl)-5-oxohexanamide
CID 146281528
potassium 2-acetamidoethylsulfanylmethanedithioate
CID 23682911
N-(3-acetamidopropyl)acetamide
CID 5147555
2-acetamidoethyl N'-aminocarbamimidothioate
CID 77060911
S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate
CID 56603558
N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-6-oxoheptanamide
CID 142462796
N-[2-(3-oxobutylcarbamoylamino)ethyl]acetamide
CID 108895197

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 5-oxohexanethioate?
The IUPAC name of S-(2-acetamidoethyl) 5-oxohexanethioate (CID 125498006) is S-(2-acetamidoethyl) 5-oxohexanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 5-oxohexanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 5-oxohexanethioate is CC(=O)CCCC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) 5-oxohexanethioate?
The InChIKey is RWAPNVBJRVEMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-8(12)4-3-5-10(14)15-7-6-11-9(2)13/h3-7H2,1-2H3,(H,11,13).
What are the key properties of S-(2-acetamidoethyl) 5-oxohexanethioate?
S-(2-acetamidoethyl) 5-oxohexanethioate has a molecular weight of 231.32 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 5-oxohexanethioate is sourced from PubChem (CID 125498006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).