28-iodooctacosylcarbamodithioic acid

C29H58INS2 — CID 87691231

IUPAC28-iodooctacosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C29H58INS2/c30-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-31-29(32)33/h1-28H2,(H2,31,32,33)
InChIKeyNGIALNSONASTMD-UHFFFAOYSA-N
MW611.83 g/mol
LogP11.37
Rot. Bonds28

About 28-iodooctacosylcarbamodithioic acid

28-iodooctacosylcarbamodithioic acid (PubChem CID 87691231) has the molecular formula C29H58INS2 and a molecular weight of 611.83 g/mol. Its IUPAC name is 28-iodooctacosylcarbamodithioic acid.

Molecular Properties

Compound Name28-iodooctacosylcarbamodithioic acid
PubChem CID87691231
Molecular FormulaC29H58INS2
Molecular Weight611.83 g/mol
Exact Mass611.31
IUPAC Name28-iodooctacosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C29H58INS2/c30-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-31-29(32)33/h1-28H2,(H2,31,32,33)
InChIKeyNGIALNSONASTMD-UHFFFAOYSA-N
XLogP11.37
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 511.37
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

27-iodoheptacosylcarbamodithioic acid
CID 87691248
23-iodotricosylcarbamodithioic acid
CID 87691353
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
22-aminodocosylcarbamodithioic acid
CID 87691165
19-bromononadecylcarbamodithioic acid
CID 87691084
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
23-chlorotricosylcarbamodithioic acid
CID 87690774

Frequently Asked Questions

What is the IUPAC name of 28-iodooctacosylcarbamodithioic acid?
The IUPAC name of 28-iodooctacosylcarbamodithioic acid (CID 87691231) is 28-iodooctacosylcarbamodithioic acid.
What is the SMILES notation for 28-iodooctacosylcarbamodithioic acid?
The canonical SMILES for 28-iodooctacosylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCI.
What is the InChIKey of 28-iodooctacosylcarbamodithioic acid?
The InChIKey is NGIALNSONASTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58INS2/c30-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-31-29(32)33/h1-28H2,(H2,31,32,33).
What are the key properties of 28-iodooctacosylcarbamodithioic acid?
28-iodooctacosylcarbamodithioic acid has a molecular weight of 611.83 g/mol, XLogP of 11.37, 28 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 28-iodooctacosylcarbamodithioic acid is sourced from PubChem (CID 87691231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).