2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile

C9H15NS3 — CID 58338919

IUPAC2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
SMILESCCCCSC(=S)SC(C)(C)C#N
InChIInChI=1S/C9H15NS3/c1-4-5-6-12-8(11)13-9(2,3)7-10/h4-6H2,1-3H3
InChIKeyXIQOHIGXSZNLDF-UHFFFAOYSA-N
MW233.43 g/mol
LogP3.84
Rot. Bonds4

About 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile

2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile (PubChem CID 58338919) has the molecular formula C9H15NS3 and a molecular weight of 233.43 g/mol. Its IUPAC name is 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
PubChem CID58338919
Molecular FormulaC9H15NS3
Molecular Weight233.43 g/mol
Exact Mass233.04
IUPAC Name2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
SMILESCCCCSC(=S)SC(C)(C)C#N
InChIInChI=1S/C9H15NS3/c1-4-5-6-12-8(11)13-9(2,3)7-10/h4-6H2,1-3H3
InChIKeyXIQOHIGXSZNLDF-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.43
LogP ≤ 53.84
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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Related Compounds

Cyanoisopropyl methyl trithiocarbonate
CID 15420738
1,1-Bis(methylthio)-2,2-dicyanoethane
CID 20666572
2-Cyanopropan-2-yl ethyl carbonotrithioate
CID 102282820
2-Butylsulfanylcarbothioylsulfanylacetonitrile
CID 11586496
2,3-Bis(methylsulfanyl)propanenitrile
CID 20270720
2-Tert-butylsulfanylcarbothioylsulfanylacetonitrile
CID 20345076
2-(2-Methylbutan-2-ylsulfanylcarbothioylsulfanyl)acetonitrile
CID 23350142
2-Pentylsulfanylcarbothioylsulfanylacetonitrile
CID 23350143
2-Propylsulfanylcarbothioylsulfanylacetonitrile
CID 23350145
Isopropyl cyanomethyl trithiocarbonate
CID 23350146
2-Hexylsulfanylcarbothioylsulfanylacetonitrile
CID 23350147
2-(2-Methylpropylsulfanylcarbothioylsulfanyl)acetonitrile
CID 23350149

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The IUPAC name of 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile (CID 58338919) is 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The canonical SMILES for 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile is CCCCSC(=S)SC(C)(C)C#N.
What is the InChIKey of 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The InChIKey is XIQOHIGXSZNLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS3/c1-4-5-6-12-8(11)13-9(2,3)7-10/h4-6H2,1-3H3.
What are the key properties of 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile has a molecular weight of 233.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 58338919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).