methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate

C10H18O4S — CID 176655173

IUPACmethyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1(CC(O)OC)CC1
InChIInChI=1S/C10H18O4S/c1-13-8(11)5-10(3-4-10)7-15-6-9(12)14-2/h8,11H,3-7H2,1-2H3
InChIKeyJIWBBRGUHHKHQK-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.03
Rot. Bonds7

About methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate

methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate (PubChem CID 176655173) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate
PubChem CID176655173
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namemethyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1(CC(O)OC)CC1
InChIInChI=1S/C10H18O4S/c1-13-8(11)5-10(3-4-10)7-15-6-9(12)14-2/h8,11H,3-7H2,1-2H3
InChIKeyJIWBBRGUHHKHQK-UHFFFAOYSA-N
XLogP1.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate (CID 176655173) is methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate is COC(=O)CSCC1(CC(O)OC)CC1.
What is the InChIKey of methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate?
The InChIKey is JIWBBRGUHHKHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-13-8(11)5-10(3-4-10)7-15-6-9(12)14-2/h8,11H,3-7H2,1-2H3.
What are the key properties of methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate?
methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate has a molecular weight of 234.32 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-hydroxy-2-methoxyethyl)cyclopropyl]methylsulfanyl]acetate is sourced from PubChem (CID 176655173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).