23-iodotricosylcarbamodithioic acid

C24H48INS2 — CID 87691353

IUPAC23-iodotricosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C24H48INS2/c25-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-26-24(27)28/h1-23H2,(H2,26,27,28)
InChIKeyNIRCBDWQYILGBU-UHFFFAOYSA-N
MW541.69 g/mol
LogP9.42
Rot. Bonds23

About 23-iodotricosylcarbamodithioic acid

23-iodotricosylcarbamodithioic acid (PubChem CID 87691353) has the molecular formula C24H48INS2 and a molecular weight of 541.69 g/mol. Its IUPAC name is 23-iodotricosylcarbamodithioic acid.

Molecular Properties

Compound Name23-iodotricosylcarbamodithioic acid
PubChem CID87691353
Molecular FormulaC24H48INS2
Molecular Weight541.69 g/mol
Exact Mass541.23
IUPAC Name23-iodotricosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C24H48INS2/c25-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-26-24(27)28/h1-23H2,(H2,26,27,28)
InChIKeyNIRCBDWQYILGBU-UHFFFAOYSA-N
XLogP9.42
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 59.42
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

28-iodooctacosylcarbamodithioic acid
CID 87691231
27-iodoheptacosylcarbamodithioic acid
CID 87691248
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
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 23-iodotricosylcarbamodithioic acid?
The IUPAC name of 23-iodotricosylcarbamodithioic acid (CID 87691353) is 23-iodotricosylcarbamodithioic acid.
What is the SMILES notation for 23-iodotricosylcarbamodithioic acid?
The canonical SMILES for 23-iodotricosylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCCCCCCCCCCCI.
What is the InChIKey of 23-iodotricosylcarbamodithioic acid?
The InChIKey is NIRCBDWQYILGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48INS2/c25-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-26-24(27)28/h1-23H2,(H2,26,27,28).
What are the key properties of 23-iodotricosylcarbamodithioic acid?
23-iodotricosylcarbamodithioic acid has a molecular weight of 541.69 g/mol, XLogP of 9.42, 23 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23-iodotricosylcarbamodithioic acid is sourced from PubChem (CID 87691353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).