butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate

C21H32O4S2 — CID 54105075

IUPACbutyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate
SMILESCCCCOC(=O)CSC(CC)SCC(=O)OC(CCC)c1ccccc1
InChIInChI=1S/C21H32O4S2/c1-4-7-14-24-19(22)15-26-21(6-3)27-16-20(23)25-18(11-5-2)17-12-9-8-10-13-17/h8-10,12-13,18,21H,4-7,11,14-16H2,1-3H3
InChIKeyNDEDKLYMVHNCRH-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.62
Rot. Bonds14

About butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate

butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate (PubChem CID 54105075) has the molecular formula C21H32O4S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate
PubChem CID54105075
Molecular FormulaC21H32O4S2
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Namebutyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate
SMILESCCCCOC(=O)CSC(CC)SCC(=O)OC(CCC)c1ccccc1
InChIInChI=1S/C21H32O4S2/c1-4-7-14-24-19(22)15-26-21(6-3)27-16-20(23)25-18(11-5-2)17-12-9-8-10-13-17/h8-10,12-13,18,21H,4-7,11,14-16H2,1-3H3
InChIKeyNDEDKLYMVHNCRH-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate (CID 54105075) is butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate is CCCCOC(=O)CSC(CC)SCC(=O)OC(CCC)c1ccccc1.
What is the InChIKey of butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is NDEDKLYMVHNCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S2/c1-4-7-14-24-19(22)15-26-21(6-3)27-16-20(23)25-18(11-5-2)17-12-9-8-10-13-17/h8-10,12-13,18,21H,4-7,11,14-16H2,1-3H3.
What are the key properties of butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate?
butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 412.62 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 54105075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).