dioctylcarbamodithioic acid;hydrate

C17H37NOS2 — CID 174703129

IUPACdioctylcarbamodithioic acid;hydrate
SMILESCCCCCCCCN(CCCCCCCC)C(=S)S.O
InChIInChI=1S/C17H35NS2.H2O/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,19,20);1H2
InChIKeyKFCVAGGZRJUWKG-UHFFFAOYSA-N
MW335.62 g/mol
LogP5.40
Rot. Bonds14

About dioctylcarbamodithioic acid;hydrate

dioctylcarbamodithioic acid;hydrate (PubChem CID 174703129) has the molecular formula C17H37NOS2 and a molecular weight of 335.62 g/mol. Its IUPAC name is dioctylcarbamodithioic acid;hydrate.

Molecular Properties

Compound Namedioctylcarbamodithioic acid;hydrate
PubChem CID174703129
Molecular FormulaC17H37NOS2
Molecular Weight335.62 g/mol
Exact Mass335.23
IUPAC Namedioctylcarbamodithioic acid;hydrate
SMILESCCCCCCCCN(CCCCCCCC)C(=S)S.O
InChIInChI=1S/C17H35NS2.H2O/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,19,20);1H2
InChIKeyKFCVAGGZRJUWKG-UHFFFAOYSA-N
XLogP5.40
TPSA34.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.62
LogP ≤ 55.40
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

di(hexacosyl)carbamodithioic acid
CID 154512280
butyl(pentyl)carbamodithioic acid;copper
CID 174686574
dipentylcarbamodithioic acid;sulfur monoxide
CID 158394198
dibutylcarbamodithioic acid;propanenitrile
CID 174759598
octadecyl(prop-2-enyl)carbamodithioic acid
CID 132820438
pentyl(prop-2-enyl)carbamodithioic acid
CID 87918210
CID 22164562
CID 22164562
molybdenum;octadecyl(octyl)carbamothioic O-acid
CID 175434115
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
sodium N,N-dihexylcarbamodithioate
CID 23671974
di(undecyl)carbamothioic S-acid
CID 87619632
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193

Frequently Asked Questions

What is the IUPAC name of dioctylcarbamodithioic acid;hydrate?
The IUPAC name of dioctylcarbamodithioic acid;hydrate (CID 174703129) is dioctylcarbamodithioic acid;hydrate.
What is the SMILES notation for dioctylcarbamodithioic acid;hydrate?
The canonical SMILES for dioctylcarbamodithioic acid;hydrate is CCCCCCCCN(CCCCCCCC)C(=S)S.O.
What is the InChIKey of dioctylcarbamodithioic acid;hydrate?
The InChIKey is KFCVAGGZRJUWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NS2.H2O/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,19,20);1H2.
What are the key properties of dioctylcarbamodithioic acid;hydrate?
dioctylcarbamodithioic acid;hydrate has a molecular weight of 335.62 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dioctylcarbamodithioic acid;hydrate is sourced from PubChem (CID 174703129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).