methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate

C9H14O2S — CID 176838404

IUPACmethyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2CCSC2)CC1
InChIInChI=1S/C9H14O2S/c1-11-8(10)9(3-4-9)7-2-5-12-6-7/h7H,2-6H2,1H3
InChIKeyUNJOSUFBBUTJAO-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.69
Rot. Bonds2

About methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate

methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate (PubChem CID 176838404) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate
PubChem CID176838404
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namemethyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2CCSC2)CC1
InChIInChI=1S/C9H14O2S/c1-11-8(10)9(3-4-9)7-2-5-12-6-7/h7H,2-6H2,1H3
InChIKeyUNJOSUFBBUTJAO-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838382
methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate
CID 105453849
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745
methyl 1,4-dithiepane-6-carboxylate
CID 71745910
methyl (3S,7R)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
CID 10987140
methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate
CID 115037464
methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168377
methyl 4-hydroxythiane-4-carboxylate
CID 62214662
methyl 1-[4-(5-hydroxypiperidin-2-yl)cyclohexyl]cyclopropane-1-carboxylate
CID 134372684
methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 124858995
methyl 3-cyclobutyloxetane-3-carboxylate
CID 116873575
methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate
CID 117269877

Frequently Asked Questions

What is the IUPAC name of methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate (CID 176838404) is methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate is COC(=O)C1(C2CCSC2)CC1.
What is the InChIKey of methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate?
The InChIKey is UNJOSUFBBUTJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-11-8(10)9(3-4-9)7-2-5-12-6-7/h7H,2-6H2,1H3.
What are the key properties of methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate?
methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate has a molecular weight of 186.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 176838404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).