methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate

C9H17NO2S — CID 66217024

IUPACmethyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate
SMILESCOC(=O)C(SCCCN)C1CC1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)8(7-3-4-7)13-6-2-5-10/h7-8H,2-6,10H2,1H3
InChIKeyYHVIZYPQPGAFTD-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.02
Rot. Bonds6

About methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate

methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate (PubChem CID 66217024) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate.

Molecular Properties

Compound Namemethyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate
PubChem CID66217024
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namemethyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate
SMILESCOC(=O)C(SCCCN)C1CC1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)8(7-3-4-7)13-6-2-5-10/h7-8H,2-6,10H2,1H3
InChIKeyYHVIZYPQPGAFTD-UHFFFAOYSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate?
The IUPAC name of methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate (CID 66217024) is methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate.
What is the SMILES notation for methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate?
The canonical SMILES for methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate is COC(=O)C(SCCCN)C1CC1.
What is the InChIKey of methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate?
The InChIKey is YHVIZYPQPGAFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-9(11)8(7-3-4-7)13-6-2-5-10/h7-8H,2-6,10H2,1H3.
What are the key properties of methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate?
methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate has a molecular weight of 203.31 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminopropylsulfanyl)-2-cyclopropylacetate is sourced from PubChem (CID 66217024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).