butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate

C14H26O4S2 — CID 86149409

IUPACbutyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCCCCOC(=O)CCSSCCC(=O)OCCCC
InChIInChI=1S/C14H26O4S2/c1-3-5-9-17-13(15)7-11-19-20-12-8-14(16)18-10-6-4-2/h3-12H2,1-2H3
InChIKeyAVJFWBVOOVWDBU-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.83
Rot. Bonds13

About butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate

butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate (PubChem CID 86149409) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate
PubChem CID86149409
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Namebutyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCCCCOC(=O)CCSSCCC(=O)OCCCC
InChIInChI=1S/C14H26O4S2/c1-3-5-9-17-13(15)7-11-19-20-12-8-14(16)18-10-6-4-2/h3-12H2,1-2H3
InChIKeyAVJFWBVOOVWDBU-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate?
The IUPAC name of butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate (CID 86149409) is butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate.
What is the SMILES notation for butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate?
The canonical SMILES for butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate is CCCCOC(=O)CCSSCCC(=O)OCCCC.
What is the InChIKey of butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate?
The InChIKey is AVJFWBVOOVWDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-3-5-9-17-13(15)7-11-19-20-12-8-14(16)18-10-6-4-2/h3-12H2,1-2H3.
What are the key properties of butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate?
butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate has a molecular weight of 322.49 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(3-butoxy-3-oxopropyl)disulfanyl]propanoate is sourced from PubChem (CID 86149409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).