thiolan-3-yl 2-methylcyclopropane-1-carboxylate

C9H14O2S — CID 130708259

IUPACthiolan-3-yl 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OC1CCSC1
InChIInChI=1S/C9H14O2S/c1-6-4-8(6)9(10)11-7-2-3-12-5-7/h6-8H,2-5H2,1H3
InChIKeyNTNHSADQZOHAMK-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.69
Rot. Bonds2

About thiolan-3-yl 2-methylcyclopropane-1-carboxylate

thiolan-3-yl 2-methylcyclopropane-1-carboxylate (PubChem CID 130708259) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is thiolan-3-yl 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namethiolan-3-yl 2-methylcyclopropane-1-carboxylate
PubChem CID130708259
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namethiolan-3-yl 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OC1CCSC1
InChIInChI=1S/C9H14O2S/c1-6-4-8(6)9(10)11-7-2-3-12-5-7/h6-8H,2-5H2,1H3
InChIKeyNTNHSADQZOHAMK-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

trans-oxetan-3-yl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 130734937
thiolan-3-yl 2-hydroxyacetate
CID 131081723
thian-3-yl oxetane-3-carboxylate
CID 130637476
cis-[(1R,2R)-2-methylcyclopropanecarbonyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 124835796
3-sulfanylthiane-4-carboxylic acid
CID 139880190
trans-[(3S)-2-oxopyrrolidin-3-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 130709687
[(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate
CID 95906441
methyl 1,4-dithiepane-6-carboxylate
CID 71745910
3-ethoxythiolane
CID 58836454
2-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791236
thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177169011
cyclopentyl thiomorpholine-3-carboxylate
CID 82904457

Frequently Asked Questions

What is the IUPAC name of thiolan-3-yl 2-methylcyclopropane-1-carboxylate?
The IUPAC name of thiolan-3-yl 2-methylcyclopropane-1-carboxylate (CID 130708259) is thiolan-3-yl 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for thiolan-3-yl 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for thiolan-3-yl 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OC1CCSC1.
What is the InChIKey of thiolan-3-yl 2-methylcyclopropane-1-carboxylate?
The InChIKey is NTNHSADQZOHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-6-4-8(6)9(10)11-7-2-3-12-5-7/h6-8H,2-5H2,1H3.
What are the key properties of thiolan-3-yl 2-methylcyclopropane-1-carboxylate?
thiolan-3-yl 2-methylcyclopropane-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 thiolan-3-yl 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 130708259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).