methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate

C8H14O2S — CID 117035118

IUPACmethyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(SC(C)C)CC1
InChIInChI=1S/C8H14O2S/c1-6(2)11-8(4-5-8)7(9)10-3/h6H,4-5H2,1-3H3
InChIKeyISIHKYAKGOVGQI-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.83
Rot. Bonds3

About methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate

methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate (PubChem CID 117035118) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate
PubChem CID117035118
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(SC(C)C)CC1
InChIInChI=1S/C8H14O2S/c1-6(2)11-8(4-5-8)7(9)10-3/h6H,4-5H2,1-3H3
InChIKeyISIHKYAKGOVGQI-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate 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 1-propan-2-ylsulfanylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate (CID 117035118) is methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate is COC(=O)C1(SC(C)C)CC1.
What is the InChIKey of methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate?
The InChIKey is ISIHKYAKGOVGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(2)11-8(4-5-8)7(9)10-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate?
methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate has a molecular weight of 174.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propan-2-ylsulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 117035118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).