methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate

C8H14O2S — CID 87946009

IUPACmethyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
SMILESCOC(=O)CCC1(CS)CC1
InChIInChI=1S/C8H14O2S/c1-10-7(9)2-3-8(6-11)4-5-8/h11H,2-6H2,1H3
InChIKeyPOMCPTYAUDZOBL-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.65
Rot. Bonds4

About methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate

methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate (PubChem CID 87946009) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
PubChem CID87946009
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
SMILESCOC(=O)CCC1(CS)CC1
InChIInChI=1S/C8H14O2S/c1-10-7(9)2-3-8(6-11)4-5-8/h11H,2-6H2,1H3
InChIKeyPOMCPTYAUDZOBL-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate?
The IUPAC name of methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate (CID 87946009) is methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate.
What is the SMILES notation for methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate?
The canonical SMILES for methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate is COC(=O)CCC1(CS)CC1.
What is the InChIKey of methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate?
The InChIKey is POMCPTYAUDZOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-7(9)2-3-8(6-11)4-5-8/h11H,2-6H2,1H3.
What are the key properties of methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate?
methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate has a molecular weight of 174.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate is sourced from PubChem (CID 87946009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).