2-butylsulfanylcarbothioylsulfanylacetonitrile

C7H11NS3 — CID 11586496

IUPAC2-butylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCCCSC(=S)SCC#N
InChIInChI=1S/C7H11NS3/c1-2-3-5-10-7(9)11-6-4-8/h2-3,5-6H2,1H3
InChIKeyYXISDQWHDJFGPJ-UHFFFAOYSA-N
MW205.37 g/mol
LogP3.06
Rot. Bonds4

About 2-butylsulfanylcarbothioylsulfanylacetonitrile

2-butylsulfanylcarbothioylsulfanylacetonitrile (PubChem CID 11586496) has the molecular formula C7H11NS3 and a molecular weight of 205.37 g/mol. Its IUPAC name is 2-butylsulfanylcarbothioylsulfanylacetonitrile.

Molecular Properties

Compound Name2-butylsulfanylcarbothioylsulfanylacetonitrile
PubChem CID11586496
Molecular FormulaC7H11NS3
Molecular Weight205.37 g/mol
Exact Mass205.01
IUPAC Name2-butylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCCCSC(=S)SCC#N
InChIInChI=1S/C7H11NS3/c1-2-3-5-10-7(9)11-6-4-8/h2-3,5-6H2,1H3
InChIKeyYXISDQWHDJFGPJ-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-butylsulfanylcarbothioylsulfanylacetonitrile?
The IUPAC name of 2-butylsulfanylcarbothioylsulfanylacetonitrile (CID 11586496) is 2-butylsulfanylcarbothioylsulfanylacetonitrile.
What is the SMILES notation for 2-butylsulfanylcarbothioylsulfanylacetonitrile?
The canonical SMILES for 2-butylsulfanylcarbothioylsulfanylacetonitrile is CCCCSC(=S)SCC#N.
What is the InChIKey of 2-butylsulfanylcarbothioylsulfanylacetonitrile?
The InChIKey is YXISDQWHDJFGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS3/c1-2-3-5-10-7(9)11-6-4-8/h2-3,5-6H2,1H3.
What are the key properties of 2-butylsulfanylcarbothioylsulfanylacetonitrile?
2-butylsulfanylcarbothioylsulfanylacetonitrile has a molecular weight of 205.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylcarbothioylsulfanylacetonitrile is sourced from PubChem (CID 11586496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).