S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate

C11H19NO3S — CID 15548507

IUPACS-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate
SMILESCC(=O)NCCSC(=O)/C(C)=C/C[C@@H](C)O
InChIInChI=1S/C11H19NO3S/c1-8(4-5-9(2)13)11(15)16-7-6-12-10(3)14/h4,9,13H,5-7H2,1-3H3,(H,12,14)/b8-4+/t9-/m1/s1
InChIKeyNOYFJPMBDNKZBN-VGANXODHSA-N
MW245.34 g/mol
LogP1.10
Rot. Bonds6

About S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate

S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate (PubChem CID 15548507) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate
PubChem CID15548507
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC NameS-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate
SMILESCC(=O)NCCSC(=O)/C(C)=C/C[C@@H](C)O
InChIInChI=1S/C11H19NO3S/c1-8(4-5-9(2)13)11(15)16-7-6-12-10(3)14/h4,9,13H,5-7H2,1-3H3,(H,12,14)/b8-4+/t9-/m1/s1
InChIKeyNOYFJPMBDNKZBN-VGANXODHSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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) (E,5R)-5-hydroxy-2-methylhex-2-enethioate?
The IUPAC name of S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate (CID 15548507) is S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate?
The canonical SMILES for S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate is CC(=O)NCCSC(=O)/C(C)=C/C[C@@H](C)O.
What is the InChIKey of S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate?
The InChIKey is NOYFJPMBDNKZBN-VGANXODHSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(4-5-9(2)13)11(15)16-7-6-12-10(3)14/h4,9,13H,5-7H2,1-3H3,(H,12,14)/b8-4+/t9-/m1/s1.
What are the key properties of S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate?
S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate has a molecular weight of 245.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (E,5R)-5-hydroxy-2-methylhex-2-enethioate is sourced from PubChem (CID 15548507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).