tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate

C33H45N9O6S — CID 91390702

IUPACtris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate
SMILESCC.CCCCOC(=O)COC(C)=O.CSCCOC(C)=O.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C8H14O4.3C6H5N3.C5H10O2S.C2H6/c1-3-4-5-11-8(10)6-12-7(2)9;3*1-2-4-6-5(3-1)7-9-8-6;1-5(6)7-3-4-8-2;1-2/h3-6H2,1-2H3;3*1-4H,(H,7,8,9);3-4H2,1-2H3;1-2H3
InChIKeyRLRRQBUOMXZEKP-UHFFFAOYSA-N
MW695.85 g/mol
LogP5.71
Rot. Bonds8

About tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate

tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate (PubChem CID 91390702) has the molecular formula C33H45N9O6S and a molecular weight of 695.85 g/mol. Its IUPAC name is tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate.

Molecular Properties

Compound Nametris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate
PubChem CID91390702
Molecular FormulaC33H45N9O6S
Molecular Weight695.85 g/mol
Exact Mass695.32
IUPAC Nametris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate
SMILESCC.CCCCOC(=O)COC(C)=O.CSCCOC(C)=O.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C8H14O4.3C6H5N3.C5H10O2S.C2H6/c1-3-4-5-11-8(10)6-12-7(2)9;3*1-2-4-6-5(3-1)7-9-8-6;1-5(6)7-3-4-8-2;1-2/h3-6H2,1-2H3;3*1-4H,(H,7,8,9);3-4H2,1-2H3;1-2H3
InChIKeyRLRRQBUOMXZEKP-UHFFFAOYSA-N
XLogP5.71
TPSA203.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
CID 174947525
benzoic acid;butyl acetate
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benzyl acetate;butyl acetate
CID 158391193
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
butyl acetate;butyl propanoate
CID 146454532
benzoyl benzoate;butyl acetate
CID 174908131
CID 87429945
CID 87429945
CID 159701402
CID 159701402
CID 159328585
CID 159328585
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
acetic acid;butyl acetate
CID 158450873
butyl acetate;4-phenylbutan-2-one
CID 174875943

Frequently Asked Questions

What is the IUPAC name of tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate?
The IUPAC name of tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate (CID 91390702) is tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate.
What is the SMILES notation for tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate?
The canonical SMILES for tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate is CC.CCCCOC(=O)COC(C)=O.CSCCOC(C)=O.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1.
What is the InChIKey of tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate?
The InChIKey is RLRRQBUOMXZEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.3C6H5N3.C5H10O2S.C2H6/c1-3-4-5-11-8(10)6-12-7(2)9;3*1-2-4-6-5(3-1)7-9-8-6;1-5(6)7-3-4-8-2;1-2/h3-6H2,1-2H3;3*1-4H,(H,7,8,9);3-4H2,1-2H3;1-2H3.
What are the key properties of tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate?
tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate has a molecular weight of 695.85 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate is sourced from PubChem (CID 91390702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).