cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate

C24H36O4S — CID 135010750

IUPACcis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
SMILESCCCCC[C@@H]1[C@@H](CSc2ccccc2)C(CCC)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H36O4S/c1-5-7-9-15-21-20(17-29-19-13-10-8-11-14-19)18(12-6-2)16-24(21,22(25)27-3)23(26)28-4/h8,10-11,13-14,18,20-21H,5-7,9,12,15-17H2,1-4H3/t18?,20-,21+/m0/s1
InChIKeyXGHCIPIZCWHYPZ-QYAPWVIVSA-N
MW420.62 g/mol
LogP5.74
Rot. Bonds11

About cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate

cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate (PubChem CID 135010750) has the molecular formula C24H36O4S and a molecular weight of 420.62 g/mol. Its IUPAC name is cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
PubChem CID135010750
Molecular FormulaC24H36O4S
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Namecis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
SMILESCCCCC[C@@H]1[C@@H](CSc2ccccc2)C(CCC)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H36O4S/c1-5-7-9-15-21-20(17-29-19-13-10-8-11-14-19)18(12-6-2)16-24(21,22(25)27-3)23(26)28-4/h8,10-11,13-14,18,20-21H,5-7,9,12,15-17H2,1-4H3/t18?,20-,21+/m0/s1
InChIKeyXGHCIPIZCWHYPZ-QYAPWVIVSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate (CID 135010750) is cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate is CCCCC[C@@H]1[C@@H](CSc2ccccc2)C(CCC)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate?
The InChIKey is XGHCIPIZCWHYPZ-QYAPWVIVSA-N. The full InChI is InChI=1S/C24H36O4S/c1-5-7-9-15-21-20(17-29-19-13-10-8-11-14-19)18(12-6-2)16-24(21,22(25)27-3)23(26)28-4/h8,10-11,13-14,18,20-21H,5-7,9,12,15-17H2,1-4H3/t18?,20-,21+/m0/s1.
What are the key properties of cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate?
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate has a molecular weight of 420.62 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135010750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).