trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate

C16H18O6S — CID 134918556

IUPACtrans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Sc2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O6S/c1-20-13(17)11-9-12(23-10-7-5-4-6-8-10)16(11,14(18)21-2)15(19)22-3/h4-8,11-12H,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyNWGRYSXQMATXDO-VXGBXAGGSA-N
MW338.38 g/mol
LogP1.67
Rot. Bonds5

About trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate

trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate (PubChem CID 134918556) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate
PubChem CID134918556
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Nametrans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Sc2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O6S/c1-20-13(17)11-9-12(23-10-7-5-4-6-8-10)16(11,14(18)21-2)15(19)22-3/h4-8,11-12H,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyNWGRYSXQMATXDO-VXGBXAGGSA-N
XLogP1.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate 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

trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 10063689
Dimethyl 2-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 85697775
cis-trimethyl (2S,4S)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate
CID 134918557
cis-dimethyl (2S,4S)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 134918639
dimethyl (1S,2S,4R)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate
CID 134918842
dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate
CID 134918843
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
Dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate
CID 135010909
trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135049919
(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one
CID 164673227
Dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate
CID 15732241

Frequently Asked Questions

What is the IUPAC name of trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate?
The IUPAC name of trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate (CID 134918556) is trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate.
What is the SMILES notation for trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate?
The canonical SMILES for trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate is COC(=O)[C@H]1C[C@@H](Sc2ccccc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate?
The InChIKey is NWGRYSXQMATXDO-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H18O6S/c1-20-13(17)11-9-12(23-10-7-5-4-6-8-10)16(11,14(18)21-2)15(19)22-3/h4-8,11-12H,9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate?
trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate has a molecular weight of 338.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate is sourced from PubChem (CID 134918556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).