S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate

C19H35NO3S — CID 127021084

IUPACS-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate
SMILESCCCCCCCCCC(C)CC(=O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C19H35NO3S/c1-4-5-6-7-8-9-10-11-16(2)14-18(22)15-19(23)24-13-12-20-17(3)21/h16H,4-15H2,1-3H3,(H,20,21)
InChIKeyDZNOMBITNMWOPC-UHFFFAOYSA-N
MW357.56 g/mol
LogP4.51
Rot. Bonds15

About S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate

S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate (PubChem CID 127021084) has the molecular formula C19H35NO3S and a molecular weight of 357.56 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate
PubChem CID127021084
Molecular FormulaC19H35NO3S
Molecular Weight357.56 g/mol
Exact Mass357.23
IUPAC NameS-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate
SMILESCCCCCCCCCC(C)CC(=O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C19H35NO3S/c1-4-5-6-7-8-9-10-11-16(2)14-18(22)15-19(23)24-13-12-20-17(3)21/h16H,4-15H2,1-3H3,(H,20,21)
InChIKeyDZNOMBITNMWOPC-UHFFFAOYSA-N
XLogP4.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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) 5-methyl-3-oxotetradecanethioate?
The IUPAC name of S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate (CID 127021084) is S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate is CCCCCCCCCC(C)CC(=O)CC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate?
The InChIKey is DZNOMBITNMWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3S/c1-4-5-6-7-8-9-10-11-16(2)14-18(22)15-19(23)24-13-12-20-17(3)21/h16H,4-15H2,1-3H3,(H,20,21).
What are the key properties of S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate?
S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate has a molecular weight of 357.56 g/mol, XLogP of 4.51, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate is sourced from PubChem (CID 127021084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).