37-phosphonoheptatriacontylcarbamodithioic acid

C38H78NO3PS2 — CID 87684557

IUPAC37-phosphonoheptatriacontylcarbamodithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C38H78NO3PS2/c40-43(41,42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-38(44)45/h1-37H2,(H2,39,44,45)(H2,40,41,42)
InChIKeyOHHASALUBXTVLO-UHFFFAOYSA-N
MW692.15 g/mol
LogP13.62
Rot. Bonds38

About 37-phosphonoheptatriacontylcarbamodithioic acid

37-phosphonoheptatriacontylcarbamodithioic acid (PubChem CID 87684557) has the molecular formula C38H78NO3PS2 and a molecular weight of 692.15 g/mol. Its IUPAC name is 37-phosphonoheptatriacontylcarbamodithioic acid.

Molecular Properties

Compound Name37-phosphonoheptatriacontylcarbamodithioic acid
PubChem CID87684557
Molecular FormulaC38H78NO3PS2
Molecular Weight692.15 g/mol
Exact Mass691.52
IUPAC Name37-phosphonoheptatriacontylcarbamodithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C38H78NO3PS2/c40-43(41,42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-38(44)45/h1-37H2,(H2,39,44,45)(H2,40,41,42)
InChIKeyOHHASALUBXTVLO-UHFFFAOYSA-N
XLogP13.62
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.15
LogP ≤ 513.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

36-phosphonohexatriacontylcarbamodithioic acid
CID 87684636
35-phosphonopentatriacontylcarbamodithioic acid
CID 87683547
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
39-phosphonooxynonatriacontylcarbamodithioic acid
CID 87685313
30-phosphonooxytriacontylcarbamodithioic acid
CID 87684317
34-phosphonooxytetratriacontylcarbamodithioic acid
CID 87684579
15-phosphonooxypentadecylcarbamodithioic acid
CID 87683524
2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid
CID 172780597
36-phosphonohexatriacontanedithioic acid
CID 87683271
23-phosphonotricosanedithioic acid
CID 87684574
14-phosphonotetradecanedithioic acid
CID 87684904
5-phosphonopentylphosphonic acid
CID 2773804

Frequently Asked Questions

What is the IUPAC name of 37-phosphonoheptatriacontylcarbamodithioic acid?
The IUPAC name of 37-phosphonoheptatriacontylcarbamodithioic acid (CID 87684557) is 37-phosphonoheptatriacontylcarbamodithioic acid.
What is the SMILES notation for 37-phosphonoheptatriacontylcarbamodithioic acid?
The canonical SMILES for 37-phosphonoheptatriacontylcarbamodithioic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 37-phosphonoheptatriacontylcarbamodithioic acid?
The InChIKey is OHHASALUBXTVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78NO3PS2/c40-43(41,42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-38(44)45/h1-37H2,(H2,39,44,45)(H2,40,41,42).
What are the key properties of 37-phosphonoheptatriacontylcarbamodithioic acid?
37-phosphonoheptatriacontylcarbamodithioic acid has a molecular weight of 692.15 g/mol, XLogP of 13.62, 38 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 37-phosphonoheptatriacontylcarbamodithioic acid is sourced from PubChem (CID 87684557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).