methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate

C12H20O5S — CID 135037987

IUPACmethyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate
SMILESCCSC(=O)[C@@H]1C[C@H](OCOC)C[C@@H]1C(=O)OC
InChIInChI=1S/C12H20O5S/c1-4-18-12(14)10-6-8(17-7-15-2)5-9(10)11(13)16-3/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyIFRUPTDDJGIZTC-KXUCPTDWSA-N
MW276.35 g/mol
LogP1.45
Rot. Bonds6

About methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate

methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate (PubChem CID 135037987) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate
PubChem CID135037987
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Namemethyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate
SMILESCCSC(=O)[C@@H]1C[C@H](OCOC)C[C@@H]1C(=O)OC
InChIInChI=1S/C12H20O5S/c1-4-18-12(14)10-6-8(17-7-15-2)5-9(10)11(13)16-3/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyIFRUPTDDJGIZTC-KXUCPTDWSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
cis-methyl (1R,3S)-3-(methoxymethoxy)cyclohexane-1-carboxylate
CID 69240437
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate
CID 59181102
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771
CID 89108103
CID 89108103
cis-methyl (1R,2R)-2-(fluoromethyl)cyclopropane-1-carboxylate
CID 122227702
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
3-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 19804660

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate (CID 135037987) is methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate is CCSC(=O)[C@@H]1C[C@H](OCOC)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate?
The InChIKey is IFRUPTDDJGIZTC-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H20O5S/c1-4-18-12(14)10-6-8(17-7-15-2)5-9(10)11(13)16-3/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate?
methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate has a molecular weight of 276.35 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 135037987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).