3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate

C11H23NOS3 — CID 138744410

IUPAC3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate
SMILESCCCN(CCC)C(=S)SCCCSOC
InChIInChI=1S/C11H23NOS3/c1-4-7-12(8-5-2)11(14)15-9-6-10-16-13-3/h4-10H2,1-3H3
InChIKeyQDXUSLSYVOHOSZ-UHFFFAOYSA-N
MW281.51 g/mol
LogP3.81
Rot. Bonds9

About 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate

3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate (PubChem CID 138744410) has the molecular formula C11H23NOS3 and a molecular weight of 281.51 g/mol. Its IUPAC name is 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate.

Molecular Properties

Compound Name3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate
PubChem CID138744410
Molecular FormulaC11H23NOS3
Molecular Weight281.51 g/mol
Exact Mass281.09
IUPAC Name3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate
SMILESCCCN(CCC)C(=S)SCCCSOC
InChIInChI=1S/C11H23NOS3/c1-4-7-12(8-5-2)11(14)15-9-6-10-16-13-3/h4-10H2,1-3H3
InChIKeyQDXUSLSYVOHOSZ-UHFFFAOYSA-N
XLogP3.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate?
The IUPAC name of 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate (CID 138744410) is 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate.
What is the SMILES notation for 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate?
The canonical SMILES for 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate is CCCN(CCC)C(=S)SCCCSOC.
What is the InChIKey of 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate?
The InChIKey is QDXUSLSYVOHOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS3/c1-4-7-12(8-5-2)11(14)15-9-6-10-16-13-3/h4-10H2,1-3H3.
What are the key properties of 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate?
3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate has a molecular weight of 281.51 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxysulfanylpropyl N,N-dipropylcarbamodithioate is sourced from PubChem (CID 138744410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).