bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate

C16H30O4S2 — CID 88536832

IUPACbis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate
SMILESC=CC.C=CC.CC(S)CC(=O)OCCOC(=O)CC(C)S
InChIInChI=1S/C10H18O4S2.2C3H6/c1-7(15)5-9(11)13-3-4-14-10(12)6-8(2)16;2*1-3-2/h7-8,15-16H,3-6H2,1-2H3;2*3H,1H2,2H3
InChIKeyKFMIQWZECSJEMT-UHFFFAOYSA-N
MW350.55 g/mol
LogP3.87
Rot. Bonds7

About bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate

bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate (PubChem CID 88536832) has the molecular formula C16H30O4S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate.

Molecular Properties

Compound Namebis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate
PubChem CID88536832
Molecular FormulaC16H30O4S2
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Namebis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate
SMILESC=CC.C=CC.CC(S)CC(=O)OCCOC(=O)CC(C)S
InChIInChI=1S/C10H18O4S2.2C3H6/c1-7(15)5-9(11)13-3-4-14-10(12)6-8(2)16;2*1-3-2/h7-8,15-16H,3-6H2,1-2H3;2*3H,1H2,2H3
InChIKeyKFMIQWZECSJEMT-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate 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 bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate?
The IUPAC name of bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate (CID 88536832) is bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate.
What is the SMILES notation for bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate?
The canonical SMILES for bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate is C=CC.C=CC.CC(S)CC(=O)OCCOC(=O)CC(C)S.
What is the InChIKey of bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate?
The InChIKey is KFMIQWZECSJEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S2.2C3H6/c1-7(15)5-9(11)13-3-4-14-10(12)6-8(2)16;2*1-3-2/h7-8,15-16H,3-6H2,1-2H3;2*3H,1H2,2H3.
What are the key properties of bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate?
bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate has a molecular weight of 350.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate is sourced from PubChem (CID 88536832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).