bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate

C17H24O4S2 — CID 144517445

IUPACbis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate
SMILESO=C(CC(=O)OCC1CCC2SC2C1)OCC1CCC2SC2C1
InChIInChI=1S/C17H24O4S2/c18-16(20-8-10-1-3-12-14(5-10)22-12)7-17(19)21-9-11-2-4-13-15(6-11)23-13/h10-15H,1-9H2
InChIKeyGSODTLSVFNDMFO-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.03
Rot. Bonds6

About bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate

bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate (PubChem CID 144517445) has the molecular formula C17H24O4S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate.

Molecular Properties

Compound Namebis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate
PubChem CID144517445
Molecular FormulaC17H24O4S2
Molecular Weight356.51 g/mol
Exact Mass356.11
IUPAC Namebis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate
SMILESO=C(CC(=O)OCC1CCC2SC2C1)OCC1CCC2SC2C1
InChIInChI=1S/C17H24O4S2/c18-16(20-8-10-1-3-12-14(5-10)22-12)7-17(19)21-9-11-2-4-13-15(6-11)23-13/h10-15H,1-9H2
InChIKeyGSODTLSVFNDMFO-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate 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

cyclopropylmethyl 3-oxobutanoate
CID 10012135
6-thiabicyclo[3.1.1]heptan-3-ylmethyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
CID 163458226
3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane
CID 172692298
[4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
CID 122453839
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397
cycloheptylmethyl 2-(cyclopropylmethylamino)acetate
CID 114248573
cyclopropylmethyl carbonochloridate
CID 15917591
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 58654293
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
cyclopentylmethyl 2-(cyclopropylmethylamino)acetate
CID 66323510
3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane
CID 21053249

Frequently Asked Questions

What is the IUPAC name of bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate?
The IUPAC name of bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate (CID 144517445) is bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate.
What is the SMILES notation for bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate?
The canonical SMILES for bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate is O=C(CC(=O)OCC1CCC2SC2C1)OCC1CCC2SC2C1.
What is the InChIKey of bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate?
The InChIKey is GSODTLSVFNDMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S2/c18-16(20-8-10-1-3-12-14(5-10)22-12)7-17(19)21-9-11-2-4-13-15(6-11)23-13/h10-15H,1-9H2.
What are the key properties of bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate?
bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate has a molecular weight of 356.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate is sourced from PubChem (CID 144517445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).