3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride

C13H13ClN2O2S2 — CID 155217968

IUPAC3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESCCSc1cccc(C(=O)Cl)c1COc1ccn(S)n1
InChIInChI=1S/C13H13ClN2O2S2/c1-2-20-11-5-3-4-9(13(14)17)10(11)8-18-12-6-7-16(19)15-12/h3-7,19H,2,8H2,1H3
InChIKeyOJBWLWDQBDXZGU-UHFFFAOYSA-N
MW328.85 g/mol
LogP3.65
Rot. Bonds6

About 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride

3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride (PubChem CID 155217968) has the molecular formula C13H13ClN2O2S2 and a molecular weight of 328.85 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride.

Molecular Properties

Compound Name3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
PubChem CID155217968
Molecular FormulaC13H13ClN2O2S2
Molecular Weight328.85 g/mol
Exact Mass328.01
IUPAC Name3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESCCSc1cccc(C(=O)Cl)c1COc1ccn(S)n1
InChIInChI=1S/C13H13ClN2O2S2/c1-2-20-11-5-3-4-9(13(14)17)10(11)8-18-12-6-7-16(19)15-12/h3-7,19H,2,8H2,1H3
InChIKeyOJBWLWDQBDXZGU-UHFFFAOYSA-N
XLogP3.65
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217944
3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651
propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217904
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832
3-ethoxy-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 161470695
propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217951
3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole
CID 126579425
3-ethenyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217864
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride
CID 126579439
2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 158512862
3-[(2-chloro-6-nitrosophenyl)methoxy]-1-sulfanylpyrazole
CID 144783405
3-ethynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl bromide
CID 155217828

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride?
The IUPAC name of 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride (CID 155217968) is 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride.
What is the SMILES notation for 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride?
The canonical SMILES for 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride is CCSc1cccc(C(=O)Cl)c1COc1ccn(S)n1.
What is the InChIKey of 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride?
The InChIKey is OJBWLWDQBDXZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S2/c1-2-20-11-5-3-4-9(13(14)17)10(11)8-18-12-6-7-16(19)15-12/h3-7,19H,2,8H2,1H3.
What are the key properties of 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride?
3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride has a molecular weight of 328.85 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride is sourced from PubChem (CID 155217968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).