27-iodoheptacosylcarbamodithioic acid

C28H56INS2 — CID 87691248

IUPAC27-iodoheptacosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C28H56INS2/c29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(31)32/h1-27H2,(H2,30,31,32)
InChIKeyRPBXNDMLJXKBJX-UHFFFAOYSA-N
MW597.80 g/mol
LogP10.98
Rot. Bonds27

About 27-iodoheptacosylcarbamodithioic acid

27-iodoheptacosylcarbamodithioic acid (PubChem CID 87691248) has the molecular formula C28H56INS2 and a molecular weight of 597.80 g/mol. Its IUPAC name is 27-iodoheptacosylcarbamodithioic acid.

Molecular Properties

Compound Name27-iodoheptacosylcarbamodithioic acid
PubChem CID87691248
Molecular FormulaC28H56INS2
Molecular Weight597.80 g/mol
Exact Mass597.29
IUPAC Name27-iodoheptacosylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C28H56INS2/c29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(31)32/h1-27H2,(H2,30,31,32)
InChIKeyRPBXNDMLJXKBJX-UHFFFAOYSA-N
XLogP10.98
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 510.98
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
23-iodotricosylcarbamodithioic acid
CID 87691353
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
23-chlorotricosylcarbamodithioic acid
CID 87690774
22-aminodocosylcarbamodithioic acid
CID 87691165
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
19-bromononadecylcarbamodithioic acid
CID 87691084

Frequently Asked Questions

What is the IUPAC name of 27-iodoheptacosylcarbamodithioic acid?
The IUPAC name of 27-iodoheptacosylcarbamodithioic acid (CID 87691248) is 27-iodoheptacosylcarbamodithioic acid.
What is the SMILES notation for 27-iodoheptacosylcarbamodithioic acid?
The canonical SMILES for 27-iodoheptacosylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCI.
What is the InChIKey of 27-iodoheptacosylcarbamodithioic acid?
The InChIKey is RPBXNDMLJXKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56INS2/c29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(31)32/h1-27H2,(H2,30,31,32).
What are the key properties of 27-iodoheptacosylcarbamodithioic acid?
27-iodoheptacosylcarbamodithioic acid has a molecular weight of 597.80 g/mol, XLogP of 10.98, 27 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 27-iodoheptacosylcarbamodithioic acid is sourced from PubChem (CID 87691248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).