ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate

C13H22N2O2S2 — CID 11243587

IUPACethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCSCCn1nc(C)cc1C
InChIInChI=1S/C13H22N2O2S2/c1-4-17-13(16)10-19-8-7-18-6-5-15-12(3)9-11(2)14-15/h9H,4-8,10H2,1-3H3
InChIKeyNQMHJJDSQIGKHF-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.53
Rot. Bonds9

About ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate

ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate (PubChem CID 11243587) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate
PubChem CID11243587
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Nameethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCSCCn1nc(C)cc1C
InChIInChI=1S/C13H22N2O2S2/c1-4-17-13(16)10-19-8-7-18-6-5-15-12(3)9-11(2)14-15/h9H,4-8,10H2,1-3H3
InChIKeyNQMHJJDSQIGKHF-UHFFFAOYSA-N
XLogP2.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate?
The IUPAC name of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate (CID 11243587) is ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate is CCOC(=O)CSCCSCCn1nc(C)cc1C.
What is the InChIKey of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate?
The InChIKey is NQMHJJDSQIGKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-4-17-13(16)10-19-8-7-18-6-5-15-12(3)9-11(2)14-15/h9H,4-8,10H2,1-3H3.
What are the key properties of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate?
ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate has a molecular weight of 302.47 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate is sourced from PubChem (CID 11243587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).