2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate

C36H63N3O4S — CID 174947525

IUPAC2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.c1ccc2n[nH]nc2c1
InChIInChI=1S/C30H58O4S.C6H5N3/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5(3-1)7-9-8-6/h3-28H2,1-2H3;1-4H,(H,7,8,9)
InChIKeyYXVGEFZIDSFVSL-UHFFFAOYSA-N
MW633.98 g/mol
LogP10.39
Rot. Bonds28

About 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate

2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate (PubChem CID 174947525) has the molecular formula C36H63N3O4S and a molecular weight of 633.98 g/mol. Its IUPAC name is 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate.

Molecular Properties

Compound Name2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
PubChem CID174947525
Molecular FormulaC36H63N3O4S
Molecular Weight633.98 g/mol
Exact Mass633.45
IUPAC Name2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.c1ccc2n[nH]nc2c1
InChIInChI=1S/C30H58O4S.C6H5N3/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5(3-1)7-9-8-6/h3-28H2,1-2H3;1-4H,(H,7,8,9)
InChIKeyYXVGEFZIDSFVSL-UHFFFAOYSA-N
XLogP10.39
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.98
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
CID 173301944
CID 173301944
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
CID 159110156
butyl 3-decylsulfanylpropanoate
CID 170856947
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
tris(2H-benzotriazole);butyl 2-acetyloxyacetate;ethane;2-methylsulfanylethyl acetate
CID 91390702
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate
CID 139716412
dihexadecyl butanedioate
CID 3572854

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate?
The IUPAC name of 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate (CID 174947525) is 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate.
What is the SMILES notation for 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate?
The canonical SMILES for 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate is CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate?
The InChIKey is YXVGEFZIDSFVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4S.C6H5N3/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5(3-1)7-9-8-6/h3-28H2,1-2H3;1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate?
2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate has a molecular weight of 633.98 g/mol, XLogP of 10.39, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate is sourced from PubChem (CID 174947525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).