23-chlorotricosylcarbamodithioic acid

C24H48ClNS2 — CID 87690774

IUPAC23-chlorotricosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C24H48ClNS2/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)
InChIKeyGKHYNODWOWARDC-UHFFFAOYSA-N
MW450.24 g/mol
LogP9.22
Rot. Bonds23

About 23-chlorotricosylcarbamodithioic acid

23-chlorotricosylcarbamodithioic acid (PubChem CID 87690774) has the molecular formula C24H48ClNS2 and a molecular weight of 450.24 g/mol. Its IUPAC name is 23-chlorotricosylcarbamodithioic acid.

Molecular Properties

Compound Name23-chlorotricosylcarbamodithioic acid
PubChem CID87690774
Molecular FormulaC24H48ClNS2
Molecular Weight450.24 g/mol
Exact Mass449.29
IUPAC Name23-chlorotricosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C24H48ClNS2/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)
InChIKeyGKHYNODWOWARDC-UHFFFAOYSA-N
XLogP9.22
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.24
LogP ≤ 59.22
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

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
19-bromononadecylcarbamodithioic acid
CID 87691084
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
27-iodoheptacosylcarbamodithioic acid
CID 87691248
28-iodooctacosylcarbamodithioic acid
CID 87691231
23-iodotricosylcarbamodithioic acid
CID 87691353

Frequently Asked Questions

What is the IUPAC name of 23-chlorotricosylcarbamodithioic acid?
The IUPAC name of 23-chlorotricosylcarbamodithioic acid (CID 87690774) is 23-chlorotricosylcarbamodithioic acid.
What is the SMILES notation for 23-chlorotricosylcarbamodithioic acid?
The canonical SMILES for 23-chlorotricosylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCl.
What is the InChIKey of 23-chlorotricosylcarbamodithioic acid?
The InChIKey is GKHYNODWOWARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48ClNS2/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-chlorotricosylcarbamodithioic acid?
23-chlorotricosylcarbamodithioic acid has a molecular weight of 450.24 g/mol, XLogP of 9.22, 23 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23-chlorotricosylcarbamodithioic acid is sourced from PubChem (CID 87690774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).