S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate

C11H21NO3S — CID 11311212

IUPACS-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate
SMILESCCC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O
InChIInChI=1S/C11H21NO3S/c1-4-5-10(14)8(2)11(15)16-7-6-12-9(3)13/h8,10,14H,4-7H2,1-3H3,(H,12,13)/t8-,10+/m0/s1
InChIKeyIESQIFNTABTNLG-WCBMZHEXSA-N
MW247.36 g/mol
LogP1.18
Rot. Bonds7

About S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate

S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate (PubChem CID 11311212) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate
PubChem CID11311212
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC NameS-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate
SMILESCCC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O
InChIInChI=1S/C11H21NO3S/c1-4-5-10(14)8(2)11(15)16-7-6-12-9(3)13/h8,10,14H,4-7H2,1-3H3,(H,12,13)/t8-,10+/m0/s1
InChIKeyIESQIFNTABTNLG-WCBMZHEXSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate?
The IUPAC name of S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate (CID 11311212) is S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate?
The canonical SMILES for S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate is CCC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate?
The InChIKey is IESQIFNTABTNLG-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-5-10(14)8(2)11(15)16-7-6-12-9(3)13/h8,10,14H,4-7H2,1-3H3,(H,12,13)/t8-,10+/m0/s1.
What are the key properties of S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate?
S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate has a molecular weight of 247.36 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate is sourced from PubChem (CID 11311212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).