1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate

C10H21NS3 — CID 3086834

IUPAC1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)SC(C)C
InChIInChI=1S/C10H21NS3/c1-6-11(7-2)10(12)14-9(5)13-8(3)4/h8-9H,6-7H2,1-5H3
InChIKeyFJCDHUATLNPAFN-UHFFFAOYSA-N
MW251.49 g/mol
LogP3.83
Rot. Bonds5

About 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate

1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate (PubChem CID 3086834) has the molecular formula C10H21NS3 and a molecular weight of 251.49 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate
PubChem CID3086834
Molecular FormulaC10H21NS3
Molecular Weight251.49 g/mol
Exact Mass251.08
IUPAC Name1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)SC(C)C
InChIInChI=1S/C10H21NS3/c1-6-11(7-2)10(12)14-9(5)13-8(3)4/h8-9H,6-7H2,1-5H3
InChIKeyFJCDHUATLNPAFN-UHFFFAOYSA-N
XLogP3.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate?
The IUPAC name of 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate (CID 3086834) is 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(C)SC(C)C.
What is the InChIKey of 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate?
The InChIKey is FJCDHUATLNPAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS3/c1-6-11(7-2)10(12)14-9(5)13-8(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate?
1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate has a molecular weight of 251.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 3086834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).