4-hydroxybutyl N,N-diethylcarbamodithioate

C9H19NOS2 — CID 122164068

IUPAC4-hydroxybutyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCCCO
InChIInChI=1S/C9H19NOS2/c1-3-10(4-2)9(12)13-8-6-5-7-11/h11H,3-8H2,1-2H3
InChIKeyXBXKKIZTSFPXPO-UHFFFAOYSA-N
MW221.39 g/mol
LogP2.12
Rot. Bonds6

About 4-hydroxybutyl N,N-diethylcarbamodithioate

4-hydroxybutyl N,N-diethylcarbamodithioate (PubChem CID 122164068) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 4-hydroxybutyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name4-hydroxybutyl N,N-diethylcarbamodithioate
PubChem CID122164068
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name4-hydroxybutyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCCCO
InChIInChI=1S/C9H19NOS2/c1-3-10(4-2)9(12)13-8-6-5-7-11/h11H,3-8H2,1-2H3
InChIKeyXBXKKIZTSFPXPO-UHFFFAOYSA-N
XLogP2.12
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 52.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl N,N-diethylcarbamodithioate?
The IUPAC name of 4-hydroxybutyl N,N-diethylcarbamodithioate (CID 122164068) is 4-hydroxybutyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 4-hydroxybutyl N,N-diethylcarbamodithioate?
The canonical SMILES for 4-hydroxybutyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCCCO.
What is the InChIKey of 4-hydroxybutyl N,N-diethylcarbamodithioate?
The InChIKey is XBXKKIZTSFPXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-3-10(4-2)9(12)13-8-6-5-7-11/h11H,3-8H2,1-2H3.
What are the key properties of 4-hydroxybutyl N,N-diethylcarbamodithioate?
4-hydroxybutyl N,N-diethylcarbamodithioate has a molecular weight of 221.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 122164068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).