molybdenum;octadecyl(octyl)carbamothioic O-acid

C27H55MoNOS — CID 175434115

IUPACmolybdenum;octadecyl(octyl)carbamothioic O-acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCC)C(O)=S.[Mo]
InChIInChI=1S/C27H55NOS.Mo/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28(27(29)30)25-23-21-10-8-6-4-2;/h3-26H2,1-2H3,(H,29,30);
InChIKeyNOMMPYLFRNWPNJ-UHFFFAOYSA-N
MW537.75 g/mol
LogP9.75
Rot. Bonds24

About molybdenum;octadecyl(octyl)carbamothioic O-acid

molybdenum;octadecyl(octyl)carbamothioic O-acid (PubChem CID 175434115) has the molecular formula C27H55MoNOS and a molecular weight of 537.75 g/mol. Its IUPAC name is molybdenum;octadecyl(octyl)carbamothioic O-acid.

Molecular Properties

Compound Namemolybdenum;octadecyl(octyl)carbamothioic O-acid
PubChem CID175434115
Molecular FormulaC27H55MoNOS
Molecular Weight537.75 g/mol
Exact Mass539.31
IUPAC Namemolybdenum;octadecyl(octyl)carbamothioic O-acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCC)C(O)=S.[Mo]
InChIInChI=1S/C27H55NOS.Mo/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28(27(29)30)25-23-21-10-8-6-4-2;/h3-26H2,1-2H3,(H,29,30);
InChIKeyNOMMPYLFRNWPNJ-UHFFFAOYSA-N
XLogP9.75
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
CID 22164562
CID 22164562
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
di(hexacosyl)carbamodithioic acid
CID 154512280
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
sodium N,N-dihexylcarbamodithioate
CID 23671974
1,1,3-trihexylthiourea
CID 19875506
dioctylcarbamodithioic acid;hydrate
CID 174703129
1,1-dihexyl-3-methylthiourea
CID 19653408
hexyl(octadecyl)carbamic acid
CID 87702094
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047

Frequently Asked Questions

What is the IUPAC name of molybdenum;octadecyl(octyl)carbamothioic O-acid?
The IUPAC name of molybdenum;octadecyl(octyl)carbamothioic O-acid (CID 175434115) is molybdenum;octadecyl(octyl)carbamothioic O-acid.
What is the SMILES notation for molybdenum;octadecyl(octyl)carbamothioic O-acid?
The canonical SMILES for molybdenum;octadecyl(octyl)carbamothioic O-acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCC)C(O)=S.[Mo].
What is the InChIKey of molybdenum;octadecyl(octyl)carbamothioic O-acid?
The InChIKey is NOMMPYLFRNWPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NOS.Mo/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28(27(29)30)25-23-21-10-8-6-4-2;/h3-26H2,1-2H3,(H,29,30);.
What are the key properties of molybdenum;octadecyl(octyl)carbamothioic O-acid?
molybdenum;octadecyl(octyl)carbamothioic O-acid has a molecular weight of 537.75 g/mol, XLogP of 9.75, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for molybdenum;octadecyl(octyl)carbamothioic O-acid is sourced from PubChem (CID 175434115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).