methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate

C10H17NO3S — CID 107776080

IUPACmethyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC(N)=O)CC1
InChIInChI=1S/C10H17NO3S/c1-14-9(13)6-10(3-4-10)7-15-5-2-8(11)12/h2-7H2,1H3,(H2,11,12)
InChIKeyWSQSHHSIRUCKEV-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.94
Rot. Bonds7

About methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776080) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776080
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC(N)=O)CC1
InChIInChI=1S/C10H17NO3S/c1-14-9(13)6-10(3-4-10)7-15-5-2-8(11)12/h2-7H2,1H3,(H2,11,12)
InChIKeyWSQSHHSIRUCKEV-UHFFFAOYSA-N
XLogP0.94
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.94
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-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate (CID 107776080) is methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCC(N)=O)CC1.
What is the InChIKey of methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is WSQSHHSIRUCKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-14-9(13)6-10(3-4-10)7-15-5-2-8(11)12/h2-7H2,1H3,(H2,11,12).
What are the key properties of methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 231.32 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-amino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).