22-bromodocosylcarbamodithioic acid

C23H46BrNS2 — CID 87691244

IUPAC22-bromodocosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C23H46BrNS2/c24-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-25-23(26)27/h1-22H2,(H2,25,26,27)
InChIKeyWNXCFMVODCFYCE-UHFFFAOYSA-N
MW480.67 g/mol
LogP8.99
Rot. Bonds22

About 22-bromodocosylcarbamodithioic acid

22-bromodocosylcarbamodithioic acid (PubChem CID 87691244) has the molecular formula C23H46BrNS2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 22-bromodocosylcarbamodithioic acid.

Molecular Properties

Compound Name22-bromodocosylcarbamodithioic acid
PubChem CID87691244
Molecular FormulaC23H46BrNS2
Molecular Weight480.67 g/mol
Exact Mass479.23
IUPAC Name22-bromodocosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C23H46BrNS2/c24-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-25-23(26)27/h1-22H2,(H2,25,26,27)
InChIKeyWNXCFMVODCFYCE-UHFFFAOYSA-N
XLogP8.99
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

19-bromononadecylcarbamodithioic acid
CID 87691084
39-bromononatriacontylcarbamodithioic acid
CID 87691261
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
22-aminodocosylcarbamodithioic acid
CID 87691165
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
27-iodoheptacosylcarbamodithioic acid
CID 87691248
28-iodooctacosylcarbamodithioic acid
CID 87691231

Frequently Asked Questions

What is the IUPAC name of 22-bromodocosylcarbamodithioic acid?
The IUPAC name of 22-bromodocosylcarbamodithioic acid (CID 87691244) is 22-bromodocosylcarbamodithioic acid.
What is the SMILES notation for 22-bromodocosylcarbamodithioic acid?
The canonical SMILES for 22-bromodocosylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 22-bromodocosylcarbamodithioic acid?
The InChIKey is WNXCFMVODCFYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46BrNS2/c24-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-25-23(26)27/h1-22H2,(H2,25,26,27).
What are the key properties of 22-bromodocosylcarbamodithioic acid?
22-bromodocosylcarbamodithioic acid has a molecular weight of 480.67 g/mol, XLogP of 8.99, 22 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-bromodocosylcarbamodithioic acid is sourced from PubChem (CID 87691244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).