butyl 2-acetamido-3-sulfanylpropanoate

C9H17NO3S — CID 75292996

IUPACbutyl 2-acetamido-3-sulfanylpropanoate
SMILESCCCCOC(=O)C(CS)NC(C)=O
InChIInChI=1S/C9H17NO3S/c1-3-4-5-13-9(12)8(6-14)10-7(2)11/h8,14H,3-6H2,1-2H3,(H,10,11)
InChIKeyWVSUZTRZSBUVMD-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.76
Rot. Bonds6

About butyl 2-acetamido-3-sulfanylpropanoate

butyl 2-acetamido-3-sulfanylpropanoate (PubChem CID 75292996) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is butyl 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 2-acetamido-3-sulfanylpropanoate
PubChem CID75292996
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Namebutyl 2-acetamido-3-sulfanylpropanoate
SMILESCCCCOC(=O)C(CS)NC(C)=O
InChIInChI=1S/C9H17NO3S/c1-3-4-5-13-9(12)8(6-14)10-7(2)11/h8,14H,3-6H2,1-2H3,(H,10,11)
InChIKeyWVSUZTRZSBUVMD-UHFFFAOYSA-N
XLogP0.76
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of butyl 2-acetamido-3-sulfanylpropanoate (CID 75292996) is butyl 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for butyl 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for butyl 2-acetamido-3-sulfanylpropanoate is CCCCOC(=O)C(CS)NC(C)=O.
What is the InChIKey of butyl 2-acetamido-3-sulfanylpropanoate?
The InChIKey is WVSUZTRZSBUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-4-5-13-9(12)8(6-14)10-7(2)11/h8,14H,3-6H2,1-2H3,(H,10,11).
What are the key properties of butyl 2-acetamido-3-sulfanylpropanoate?
butyl 2-acetamido-3-sulfanylpropanoate has a molecular weight of 219.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 75292996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).