35-phosphonopentatriacontylcarbamodithioic acid

C36H74NO3PS2 — CID 87683547

IUPAC35-phosphonopentatriacontylcarbamodithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C36H74NO3PS2/c38-41(39,40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36(42)43/h1-35H2,(H2,37,42,43)(H2,38,39,40)
InChIKeyWKEGSUQIXJGYAC-UHFFFAOYSA-N
MW664.10 g/mol
LogP12.84
Rot. Bonds36

About 35-phosphonopentatriacontylcarbamodithioic acid

35-phosphonopentatriacontylcarbamodithioic acid (PubChem CID 87683547) has the molecular formula C36H74NO3PS2 and a molecular weight of 664.10 g/mol. Its IUPAC name is 35-phosphonopentatriacontylcarbamodithioic acid.

Molecular Properties

Compound Name35-phosphonopentatriacontylcarbamodithioic acid
PubChem CID87683547
Molecular FormulaC36H74NO3PS2
Molecular Weight664.10 g/mol
Exact Mass663.48
IUPAC Name35-phosphonopentatriacontylcarbamodithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C36H74NO3PS2/c38-41(39,40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36(42)43/h1-35H2,(H2,37,42,43)(H2,38,39,40)
InChIKeyWKEGSUQIXJGYAC-UHFFFAOYSA-N
XLogP12.84
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.10
LogP ≤ 512.84
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
37-phosphonoheptatriacontylcarbamodithioic acid
CID 87684557
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 35-phosphonopentatriacontylcarbamodithioic acid?
The IUPAC name of 35-phosphonopentatriacontylcarbamodithioic acid (CID 87683547) is 35-phosphonopentatriacontylcarbamodithioic acid.
What is the SMILES notation for 35-phosphonopentatriacontylcarbamodithioic acid?
The canonical SMILES for 35-phosphonopentatriacontylcarbamodithioic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 35-phosphonopentatriacontylcarbamodithioic acid?
The InChIKey is WKEGSUQIXJGYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74NO3PS2/c38-41(39,40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36(42)43/h1-35H2,(H2,37,42,43)(H2,38,39,40).
What are the key properties of 35-phosphonopentatriacontylcarbamodithioic acid?
35-phosphonopentatriacontylcarbamodithioic acid has a molecular weight of 664.10 g/mol, XLogP of 12.84, 36 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 35-phosphonopentatriacontylcarbamodithioic acid is sourced from PubChem (CID 87683547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).