propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate

C10H20O4S2 — CID 88805997

IUPACpropane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
SMILESCCC.O=C(CCS)OCOC(=O)CCS
InChIInChI=1S/C7H12O4S2.C3H8/c8-6(1-3-12)10-5-11-7(9)2-4-13;1-3-2/h12-13H,1-5H2;3H2,1-2H3
InChIKeyYMAXMPYPAXXOIT-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.09
Rot. Bonds6

About propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate

propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate (PubChem CID 88805997) has the molecular formula C10H20O4S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Namepropane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
PubChem CID88805997
Molecular FormulaC10H20O4S2
Molecular Weight268.40 g/mol
Exact Mass268.08
IUPAC Namepropane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
SMILESCCC.O=C(CCS)OCOC(=O)CCS
InChIInChI=1S/C7H12O4S2.C3H8/c8-6(1-3-12)10-5-11-7(9)2-4-13;1-3-2/h12-13H,1-5H2;3H2,1-2H3
InChIKeyYMAXMPYPAXXOIT-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate 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

ethyl 3-sulfanylpropanoate
CID 21625
azane;ethyl 3-sulfanylpropanoate;hydrate
CID 174908261
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
CID 132595858
CID 132595858
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
CID 3017743
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
butane;methyl 3-sulfanylpropaneperoxoate
CID 87339576
propanoic acid;tridecyl 3-sulfanylpropanoate
CID 174692196

Frequently Asked Questions

What is the IUPAC name of propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate?
The IUPAC name of propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate (CID 88805997) is propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate.
What is the SMILES notation for propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate?
The canonical SMILES for propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate is CCC.O=C(CCS)OCOC(=O)CCS.
What is the InChIKey of propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate?
The InChIKey is YMAXMPYPAXXOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S2.C3H8/c8-6(1-3-12)10-5-11-7(9)2-4-13;1-3-2/h12-13H,1-5H2;3H2,1-2H3.
What are the key properties of propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate?
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate has a molecular weight of 268.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate is sourced from PubChem (CID 88805997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).