30-phosphonooxytriacontylcarbamodithioic acid

C31H64NO4PS2 — CID 87684317

IUPAC30-phosphonooxytriacontylcarbamodithioic acid
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C31H64NO4PS2/c33-37(34,35)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-31(38)39/h1-30H2,(H2,32,38,39)(H2,33,34,35)
InChIKeyICVUJFFRKFTABG-UHFFFAOYSA-N
MW609.96 g/mol
LogP10.82
Rot. Bonds32

About 30-phosphonooxytriacontylcarbamodithioic acid

30-phosphonooxytriacontylcarbamodithioic acid (PubChem CID 87684317) has the molecular formula C31H64NO4PS2 and a molecular weight of 609.96 g/mol. Its IUPAC name is 30-phosphonooxytriacontylcarbamodithioic acid.

Molecular Properties

Compound Name30-phosphonooxytriacontylcarbamodithioic acid
PubChem CID87684317
Molecular FormulaC31H64NO4PS2
Molecular Weight609.96 g/mol
Exact Mass609.40
IUPAC Name30-phosphonooxytriacontylcarbamodithioic acid
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C31H64NO4PS2/c33-37(34,35)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-31(38)39/h1-30H2,(H2,32,38,39)(H2,33,34,35)
InChIKeyICVUJFFRKFTABG-UHFFFAOYSA-N
XLogP10.82
TPSA78.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 510.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

Analyze 30-phosphonooxytriacontylcarbamodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

39-phosphonooxynonatriacontylcarbamodithioic acid
CID 87685313
34-phosphonooxytetratriacontylcarbamodithioic acid
CID 87684579
15-phosphonooxypentadecylcarbamodithioic acid
CID 87683524
37-phosphonoheptatriacontylcarbamodithioic acid
CID 87684557
11-phosphonooxyundecanedithioic acid
CID 87685706
35-phosphonopentatriacontylcarbamodithioic acid
CID 87683547
36-phosphonohexatriacontylcarbamodithioic acid
CID 87684636
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571
34-sulfanyltetratriacontyl dihydrogen phosphate
CID 87681272

Frequently Asked Questions

What is the IUPAC name of 30-phosphonooxytriacontylcarbamodithioic acid?
The IUPAC name of 30-phosphonooxytriacontylcarbamodithioic acid (CID 87684317) is 30-phosphonooxytriacontylcarbamodithioic acid.
What is the SMILES notation for 30-phosphonooxytriacontylcarbamodithioic acid?
The canonical SMILES for 30-phosphonooxytriacontylcarbamodithioic acid is O=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 30-phosphonooxytriacontylcarbamodithioic acid?
The InChIKey is ICVUJFFRKFTABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64NO4PS2/c33-37(34,35)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-31(38)39/h1-30H2,(H2,32,38,39)(H2,33,34,35).
What are the key properties of 30-phosphonooxytriacontylcarbamodithioic acid?
30-phosphonooxytriacontylcarbamodithioic acid has a molecular weight of 609.96 g/mol, XLogP of 10.82, 32 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 30-phosphonooxytriacontylcarbamodithioic acid is sourced from PubChem (CID 87684317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).