38-hydroxyoctatriacontylcarbamodithioic acid

C39H79NOS2 — CID 87690726

IUPAC38-hydroxyoctatriacontylcarbamodithioic acid
SMILESOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C39H79NOS2/c41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-39(42)43/h41H,1-38H2,(H2,40,42,43)
InChIKeyHRHAWUJTBONRHA-UHFFFAOYSA-N
MW642.20 g/mol
LogP13.83
Rot. Bonds38

About 38-hydroxyoctatriacontylcarbamodithioic acid

38-hydroxyoctatriacontylcarbamodithioic acid (PubChem CID 87690726) has the molecular formula C39H79NOS2 and a molecular weight of 642.20 g/mol. Its IUPAC name is 38-hydroxyoctatriacontylcarbamodithioic acid.

Molecular Properties

Compound Name38-hydroxyoctatriacontylcarbamodithioic acid
PubChem CID87690726
Molecular FormulaC39H79NOS2
Molecular Weight642.20 g/mol
Exact Mass641.56
IUPAC Name38-hydroxyoctatriacontylcarbamodithioic acid
SMILESOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C39H79NOS2/c41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-39(42)43/h41H,1-38H2,(H2,40,42,43)
InChIKeyHRHAWUJTBONRHA-UHFFFAOYSA-N
XLogP13.83
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.20
LogP ≤ 513.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
22-aminodocosylcarbamodithioic acid
CID 87691165
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
28-iodooctacosylcarbamodithioic acid
CID 87691231
23-chlorotricosylcarbamodithioic acid
CID 87690774
27-iodoheptacosylcarbamodithioic acid
CID 87691248
19-bromononadecylcarbamodithioic acid
CID 87691084
23-iodotricosylcarbamodithioic acid
CID 87691353

Frequently Asked Questions

What is the IUPAC name of 38-hydroxyoctatriacontylcarbamodithioic acid?
The IUPAC name of 38-hydroxyoctatriacontylcarbamodithioic acid (CID 87690726) is 38-hydroxyoctatriacontylcarbamodithioic acid.
What is the SMILES notation for 38-hydroxyoctatriacontylcarbamodithioic acid?
The canonical SMILES for 38-hydroxyoctatriacontylcarbamodithioic acid is OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 38-hydroxyoctatriacontylcarbamodithioic acid?
The InChIKey is HRHAWUJTBONRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NOS2/c41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-39(42)43/h41H,1-38H2,(H2,40,42,43).
What are the key properties of 38-hydroxyoctatriacontylcarbamodithioic acid?
38-hydroxyoctatriacontylcarbamodithioic acid has a molecular weight of 642.20 g/mol, XLogP of 13.83, 38 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 38-hydroxyoctatriacontylcarbamodithioic acid is sourced from PubChem (CID 87690726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).