15-phosphonooxypentadecylcarbamodithioic acid

C16H34NO4PS2 — CID 87683524

IUPAC15-phosphonooxypentadecylcarbamodithioic acid
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C16H34NO4PS2/c18-22(19,20)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-16(23)24/h1-15H2,(H2,17,23,24)(H2,18,19,20)
InChIKeyALNYMIHKUTZDMZ-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.97
Rot. Bonds17

About 15-phosphonooxypentadecylcarbamodithioic acid

15-phosphonooxypentadecylcarbamodithioic acid (PubChem CID 87683524) has the molecular formula C16H34NO4PS2 and a molecular weight of 399.56 g/mol. Its IUPAC name is 15-phosphonooxypentadecylcarbamodithioic acid.

Molecular Properties

Compound Name15-phosphonooxypentadecylcarbamodithioic acid
PubChem CID87683524
Molecular FormulaC16H34NO4PS2
Molecular Weight399.56 g/mol
Exact Mass399.17
IUPAC Name15-phosphonooxypentadecylcarbamodithioic acid
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C16H34NO4PS2/c18-22(19,20)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-16(23)24/h1-15H2,(H2,17,23,24)(H2,18,19,20)
InChIKeyALNYMIHKUTZDMZ-UHFFFAOYSA-N
XLogP4.97
TPSA78.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.97
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'}

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Related Compounds

39-phosphonooxynonatriacontylcarbamodithioic acid
CID 87685313
30-phosphonooxytriacontylcarbamodithioic acid
CID 87684317
34-phosphonooxytetratriacontylcarbamodithioic acid
CID 87684579
11-phosphonooxyundecanedithioic acid
CID 87685706
37-phosphonoheptatriacontylcarbamodithioic acid
CID 87684557
36-phosphonohexatriacontylcarbamodithioic acid
CID 87684636
35-phosphonopentatriacontylcarbamodithioic acid
CID 87683547
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
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 15-phosphonooxypentadecylcarbamodithioic acid?
The IUPAC name of 15-phosphonooxypentadecylcarbamodithioic acid (CID 87683524) is 15-phosphonooxypentadecylcarbamodithioic acid.
What is the SMILES notation for 15-phosphonooxypentadecylcarbamodithioic acid?
The canonical SMILES for 15-phosphonooxypentadecylcarbamodithioic acid is O=P(O)(O)OCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 15-phosphonooxypentadecylcarbamodithioic acid?
The InChIKey is ALNYMIHKUTZDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34NO4PS2/c18-22(19,20)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-16(23)24/h1-15H2,(H2,17,23,24)(H2,18,19,20).
What are the key properties of 15-phosphonooxypentadecylcarbamodithioic acid?
15-phosphonooxypentadecylcarbamodithioic acid has a molecular weight of 399.56 g/mol, XLogP of 4.97, 17 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phosphonooxypentadecylcarbamodithioic acid is sourced from PubChem (CID 87683524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).