2,3-dihydroxypropyl N,N-diethylcarbamodithioate

C8H17NO2S2 — CID 14627204

IUPAC2,3-dihydroxypropyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(O)CO
InChIInChI=1S/C8H17NO2S2/c1-3-9(4-2)8(12)13-6-7(11)5-10/h7,10-11H,3-6H2,1-2H3
InChIKeyMHFXKFAEAMZJDC-UHFFFAOYSA-N
MW223.36 g/mol
LogP0.70
Rot. Bonds5

About 2,3-dihydroxypropyl N,N-diethylcarbamodithioate

2,3-dihydroxypropyl N,N-diethylcarbamodithioate (PubChem CID 14627204) has the molecular formula C8H17NO2S2 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2,3-dihydroxypropyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2,3-dihydroxypropyl N,N-diethylcarbamodithioate
PubChem CID14627204
Molecular FormulaC8H17NO2S2
Molecular Weight223.36 g/mol
Exact Mass223.07
IUPAC Name2,3-dihydroxypropyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(O)CO
InChIInChI=1S/C8H17NO2S2/c1-3-9(4-2)8(12)13-6-7(11)5-10/h7,10-11H,3-6H2,1-2H3
InChIKeyMHFXKFAEAMZJDC-UHFFFAOYSA-N
XLogP0.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl N,N-diethylcarbamodithioate?
The IUPAC name of 2,3-dihydroxypropyl N,N-diethylcarbamodithioate (CID 14627204) is 2,3-dihydroxypropyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2,3-dihydroxypropyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2,3-dihydroxypropyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl N,N-diethylcarbamodithioate?
The InChIKey is MHFXKFAEAMZJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S2/c1-3-9(4-2)8(12)13-6-7(11)5-10/h7,10-11H,3-6H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl N,N-diethylcarbamodithioate?
2,3-dihydroxypropyl N,N-diethylcarbamodithioate has a molecular weight of 223.36 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 14627204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).