S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate

C10H14ClN3O2S — CID 135193539

IUPACS-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate
SMILESCCN(C(=O)CCSC(C)=O)c1cn[nH]c1Cl
InChIInChI=1S/C10H14ClN3O2S/c1-3-14(8-6-12-13-10(8)11)9(16)4-5-17-7(2)15/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyMBCWUTQPBJSFHZ-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.09
Rot. Bonds5

About S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate

S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate (PubChem CID 135193539) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate
PubChem CID135193539
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC NameS-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate
SMILESCCN(C(=O)CCSC(C)=O)c1cn[nH]c1Cl
InChIInChI=1S/C10H14ClN3O2S/c1-3-14(8-6-12-13-10(8)11)9(16)4-5-17-7(2)15/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyMBCWUTQPBJSFHZ-UHFFFAOYSA-N
XLogP2.09
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate (CID 135193539) is S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate is CCN(C(=O)CCSC(C)=O)c1cn[nH]c1Cl.
What is the InChIKey of S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate?
The InChIKey is MBCWUTQPBJSFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-3-14(8-6-12-13-10(8)11)9(16)4-5-17-7(2)15/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate?
S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate has a molecular weight of 275.76 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(5-chloro-1H-pyrazol-4-yl)-ethylamino]-3-oxopropyl] ethanethioate is sourced from PubChem (CID 135193539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).