butan-2-ylsulfanyl N,N-diethylcarbamodithioate

C9H19NS3 — CID 46886844

IUPACbutan-2-ylsulfanyl N,N-diethylcarbamodithioate
SMILESCCC(C)SSC(=S)N(CC)CC
InChIInChI=1S/C9H19NS3/c1-5-8(4)12-13-9(11)10(6-2)7-3/h8H,5-7H2,1-4H3
InChIKeyPEUWXUAQMIISOU-UHFFFAOYSA-N
MW237.46 g/mol
LogP3.79
Rot. Bonds5

About butan-2-ylsulfanyl N,N-diethylcarbamodithioate

butan-2-ylsulfanyl N,N-diethylcarbamodithioate (PubChem CID 46886844) has the molecular formula C9H19NS3 and a molecular weight of 237.46 g/mol. Its IUPAC name is butan-2-ylsulfanyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namebutan-2-ylsulfanyl N,N-diethylcarbamodithioate
PubChem CID46886844
Molecular FormulaC9H19NS3
Molecular Weight237.46 g/mol
Exact Mass237.07
IUPAC Namebutan-2-ylsulfanyl N,N-diethylcarbamodithioate
SMILESCCC(C)SSC(=S)N(CC)CC
InChIInChI=1S/C9H19NS3/c1-5-8(4)12-13-9(11)10(6-2)7-3/h8H,5-7H2,1-4H3
InChIKeyPEUWXUAQMIISOU-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylsulfanyl N,N-diethylcarbamodithioate?
The IUPAC name of butan-2-ylsulfanyl N,N-diethylcarbamodithioate (CID 46886844) is butan-2-ylsulfanyl N,N-diethylcarbamodithioate.
What is the SMILES notation for butan-2-ylsulfanyl N,N-diethylcarbamodithioate?
The canonical SMILES for butan-2-ylsulfanyl N,N-diethylcarbamodithioate is CCC(C)SSC(=S)N(CC)CC.
What is the InChIKey of butan-2-ylsulfanyl N,N-diethylcarbamodithioate?
The InChIKey is PEUWXUAQMIISOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS3/c1-5-8(4)12-13-9(11)10(6-2)7-3/h8H,5-7H2,1-4H3.
What are the key properties of butan-2-ylsulfanyl N,N-diethylcarbamodithioate?
butan-2-ylsulfanyl N,N-diethylcarbamodithioate has a molecular weight of 237.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfanyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 46886844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).