methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

C12H17N3O2S — CID 107778835

IUPACmethyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccnc(NN)c2)CC1
InChIInChI=1S/C12H17N3O2S/c1-17-11(16)7-12(3-4-12)8-18-9-2-5-14-10(6-9)15-13/h2,5-6H,3-4,7-8,13H2,1H3,(H,14,15)
InChIKeyRTZWRASJDCLROB-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.80
Rot. Bonds6

About methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778835) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778835
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccnc(NN)c2)CC1
InChIInChI=1S/C12H17N3O2S/c1-17-11(16)7-12(3-4-12)8-18-9-2-5-14-10(6-9)15-13/h2,5-6H,3-4,7-8,13H2,1H3,(H,14,15)
InChIKeyRTZWRASJDCLROB-UHFFFAOYSA-N
XLogP1.80
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (CID 107778835) is methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccnc(NN)c2)CC1.
What is the InChIKey of methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is RTZWRASJDCLROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-17-11(16)7-12(3-4-12)8-18-9-2-5-14-10(6-9)15-13/h2,5-6H,3-4,7-8,13H2,1H3,(H,14,15).
What are the key properties of methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 267.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).