methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate

C11H20O4S — CID 18614400

IUPACmethyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CSC)CCC(OC)(OC)C1
InChIInChI=1S/C11H20O4S/c1-13-9(12)10(8-16-4)5-6-11(7-10,14-2)15-3/h5-8H2,1-4H3
InChIKeyLOZGWMLRUZSLTQ-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.68
Rot. Bonds5

About methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate

methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate (PubChem CID 18614400) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate
PubChem CID18614400
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CSC)CCC(OC)(OC)C1
InChIInChI=1S/C11H20O4S/c1-13-9(12)10(8-16-4)5-6-11(7-10,14-2)15-3/h5-8H2,1-4H3
InChIKeyLOZGWMLRUZSLTQ-UHFFFAOYSA-N
XLogP1.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate
CID 90016982
dimethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 58243403
methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate
CID 58815101
sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
CID 86662608
methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate
CID 158907172
1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone
CID 157066504
methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
CID 115013730
methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
CID 146155096
methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
CID 115247440
ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
CID 100928348
methyl 1-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
CID 58947950
methyl 1-[2-(1-aminocyclopropyl)ethyl]cyclopropane-1-carboxylate
CID 105440618

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate (CID 18614400) is methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate is COC(=O)C1(CSC)CCC(OC)(OC)C1.
What is the InChIKey of methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate?
The InChIKey is LOZGWMLRUZSLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-13-9(12)10(8-16-4)5-6-11(7-10,14-2)15-3/h5-8H2,1-4H3.
What are the key properties of methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate?
methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate has a molecular weight of 248.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 18614400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).