5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate

C13H24O4S2 — CID 21406831

IUPAC5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCCCCCOC(=O)CCCS
InChIInChI=1S/C13H24O4S2/c14-12(6-4-10-18)16-8-2-1-3-9-17-13(15)7-5-11-19/h18-19H,1-11H2
InChIKeyZKSMOGOTGWWQBM-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.66
Rot. Bonds12

About 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate

5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate (PubChem CID 21406831) has the molecular formula C13H24O4S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate.

Molecular Properties

Compound Name5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
PubChem CID21406831
Molecular FormulaC13H24O4S2
Molecular Weight308.47 g/mol
Exact Mass308.11
IUPAC Name5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCCCCCOC(=O)CCCS
InChIInChI=1S/C13H24O4S2/c14-12(6-4-10-18)16-8-2-1-3-9-17-13(15)7-5-11-19/h18-19H,1-11H2
InChIKeyZKSMOGOTGWWQBM-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

bis(6-sulfanylhexyl) hexanedioate
CID 20732695
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate
CID 87477903
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
6-ethoxyhexyl 7-sulfanylheptanoate
CID 54496855
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381
10-propoxydecyl 5-sulfanylpentanoate
CID 54025623

Frequently Asked Questions

What is the IUPAC name of 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate?
The IUPAC name of 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate (CID 21406831) is 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate.
What is the SMILES notation for 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate?
The canonical SMILES for 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate is O=C(CCCS)OCCCCCOC(=O)CCCS.
What is the InChIKey of 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate?
The InChIKey is ZKSMOGOTGWWQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S2/c14-12(6-4-10-18)16-8-2-1-3-9-17-13(15)7-5-11-19/h18-19H,1-11H2.
What are the key properties of 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate?
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate has a molecular weight of 308.47 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate is sourced from PubChem (CID 21406831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).