36-phosphonohexatriacontylcarbamodithioic acid

C37H76NO3PS2 — CID 87684636

IUPAC36-phosphonohexatriacontylcarbamodithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C37H76NO3PS2/c39-42(40,41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(43)44/h1-36H2,(H2,38,43,44)(H2,39,40,41)
InChIKeyKEJOOWMPAAZLBQ-UHFFFAOYSA-N
MW678.13 g/mol
LogP13.23
Rot. Bonds37

About 36-phosphonohexatriacontylcarbamodithioic acid

36-phosphonohexatriacontylcarbamodithioic acid (PubChem CID 87684636) has the molecular formula C37H76NO3PS2 and a molecular weight of 678.13 g/mol. Its IUPAC name is 36-phosphonohexatriacontylcarbamodithioic acid.

Molecular Properties

Compound Name36-phosphonohexatriacontylcarbamodithioic acid
PubChem CID87684636
Molecular FormulaC37H76NO3PS2
Molecular Weight678.13 g/mol
Exact Mass677.50
IUPAC Name36-phosphonohexatriacontylcarbamodithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C37H76NO3PS2/c39-42(40,41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(43)44/h1-36H2,(H2,38,43,44)(H2,39,40,41)
InChIKeyKEJOOWMPAAZLBQ-UHFFFAOYSA-N
XLogP13.23
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.13
LogP ≤ 513.23
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

37-phosphonoheptatriacontylcarbamodithioic acid
CID 87684557
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 36-phosphonohexatriacontylcarbamodithioic acid?
The IUPAC name of 36-phosphonohexatriacontylcarbamodithioic acid (CID 87684636) is 36-phosphonohexatriacontylcarbamodithioic acid.
What is the SMILES notation for 36-phosphonohexatriacontylcarbamodithioic acid?
The canonical SMILES for 36-phosphonohexatriacontylcarbamodithioic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 36-phosphonohexatriacontylcarbamodithioic acid?
The InChIKey is KEJOOWMPAAZLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76NO3PS2/c39-42(40,41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(43)44/h1-36H2,(H2,38,43,44)(H2,39,40,41).
What are the key properties of 36-phosphonohexatriacontylcarbamodithioic acid?
36-phosphonohexatriacontylcarbamodithioic acid has a molecular weight of 678.13 g/mol, XLogP of 13.23, 37 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 36-phosphonohexatriacontylcarbamodithioic acid is sourced from PubChem (CID 87684636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).