dipentylcarbamodithioic acid;sulfur monoxide

C11H23NOS3 — CID 158394198

IUPACdipentylcarbamodithioic acid;sulfur monoxide
SMILESCCCCCN(CCCCC)C(=S)S.O=S
InChIInChI=1S/C11H23NS2.OS/c1-3-5-7-9-12(11(13)14)10-8-6-4-2;1-2/h3-10H2,1-2H3,(H,13,14);
InChIKeyGXINLWDXOQNAKX-UHFFFAOYSA-N
MW281.51 g/mol
LogP3.55
Rot. Bonds8

About dipentylcarbamodithioic acid;sulfur monoxide

dipentylcarbamodithioic acid;sulfur monoxide (PubChem CID 158394198) has the molecular formula C11H23NOS3 and a molecular weight of 281.51 g/mol. Its IUPAC name is dipentylcarbamodithioic acid;sulfur monoxide.

Molecular Properties

Compound Namedipentylcarbamodithioic acid;sulfur monoxide
PubChem CID158394198
Molecular FormulaC11H23NOS3
Molecular Weight281.51 g/mol
Exact Mass281.09
IUPAC Namedipentylcarbamodithioic acid;sulfur monoxide
SMILESCCCCCN(CCCCC)C(=S)S.O=S
InChIInChI=1S/C11H23NS2.OS/c1-3-5-7-9-12(11(13)14)10-8-6-4-2;1-2/h3-10H2,1-2H3,(H,13,14);
InChIKeyGXINLWDXOQNAKX-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
dioctylcarbamodithioic acid;hydrate
CID 174703129
pentyl(prop-2-enyl)carbamodithioic acid
CID 87918210
dibutylcarbamodithioic acid;propanenitrile
CID 174759598
octadecyl(prop-2-enyl)carbamodithioic acid
CID 132820438
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid
CID 12812902
CID 22164562
CID 22164562
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047

Frequently Asked Questions

What is the IUPAC name of dipentylcarbamodithioic acid;sulfur monoxide?
The IUPAC name of dipentylcarbamodithioic acid;sulfur monoxide (CID 158394198) is dipentylcarbamodithioic acid;sulfur monoxide.
What is the SMILES notation for dipentylcarbamodithioic acid;sulfur monoxide?
The canonical SMILES for dipentylcarbamodithioic acid;sulfur monoxide is CCCCCN(CCCCC)C(=S)S.O=S.
What is the InChIKey of dipentylcarbamodithioic acid;sulfur monoxide?
The InChIKey is GXINLWDXOQNAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS2.OS/c1-3-5-7-9-12(11(13)14)10-8-6-4-2;1-2/h3-10H2,1-2H3,(H,13,14);.
What are the key properties of dipentylcarbamodithioic acid;sulfur monoxide?
dipentylcarbamodithioic acid;sulfur monoxide has a molecular weight of 281.51 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dipentylcarbamodithioic acid;sulfur monoxide is sourced from PubChem (CID 158394198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).