trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate

C22H32O4S — CID 101376306

IUPACtrans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate
SMILESCCCC1CC(C(=O)OC)(C(=O)OC)[C@H](C(C)C)[C@H]1CSc1ccccc1
InChIInChI=1S/C22H32O4S/c1-6-10-16-13-22(20(23)25-4,21(24)26-5)19(15(2)3)18(16)14-27-17-11-8-7-9-12-17/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3/t16?,18-,19+/m0/s1
InChIKeyWUAAJBBKZOJRQJ-NGFYBIIMSA-N
MW392.56 g/mol
LogP4.82
Rot. Bonds8

About trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate

trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate (PubChem CID 101376306) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate
PubChem CID101376306
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Nametrans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate
SMILESCCCC1CC(C(=O)OC)(C(=O)OC)[C@H](C(C)C)[C@H]1CSc1ccccc1
InChIInChI=1S/C22H32O4S/c1-6-10-16-13-22(20(23)25-4,21(24)26-5)19(15(2)3)18(16)14-27-17-11-8-7-9-12-17/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3/t16?,18-,19+/m0/s1
InChIKeyWUAAJBBKZOJRQJ-NGFYBIIMSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate
CID 52951836
dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
CID 52951837
Ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 53388094
Methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 72751296
Methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
Dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376302
Dimethyl (z,z)-4-phenylthiacycloundeca-4,7-diene-2,2-dicarboxylate
CID 129859755

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate (CID 101376306) is trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate is CCCC1CC(C(=O)OC)(C(=O)OC)[C@H](C(C)C)[C@H]1CSc1ccccc1.
What is the InChIKey of trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate?
The InChIKey is WUAAJBBKZOJRQJ-NGFYBIIMSA-N. The full InChI is InChI=1S/C22H32O4S/c1-6-10-16-13-22(20(23)25-4,21(24)26-5)19(15(2)3)18(16)14-27-17-11-8-7-9-12-17/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3/t16?,18-,19+/m0/s1.
What are the key properties of trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate?
trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate has a molecular weight of 392.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101376306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).