2-isothiocyanato-2-methylbutane

C6H11NS — CID 11105389

IUPAC2-isothiocyanato-2-methylbutane
SMILESCCC(C)(C)N=C=S
InChIInChI=1S/C6H11NS/c1-4-6(2,3)7-5-8/h4H2,1-3H3
InChIKeyPUKGVWIYLYUQBU-UHFFFAOYSA-N
MW129.23 g/mol
LogP2.28
Rot. Bonds2

About 2-isothiocyanato-2-methylbutane

2-isothiocyanato-2-methylbutane (PubChem CID 11105389) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2-isothiocyanato-2-methylbutane.

Molecular Properties

Compound Name2-isothiocyanato-2-methylbutane
PubChem CID11105389
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2-isothiocyanato-2-methylbutane
SMILESCCC(C)(C)N=C=S
InChIInChI=1S/C6H11NS/c1-4-6(2,3)7-5-8/h4H2,1-3H3
InChIKeyPUKGVWIYLYUQBU-UHFFFAOYSA-N
XLogP2.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-2-methylbutane?
The IUPAC name of 2-isothiocyanato-2-methylbutane (CID 11105389) is 2-isothiocyanato-2-methylbutane.
What is the SMILES notation for 2-isothiocyanato-2-methylbutane?
The canonical SMILES for 2-isothiocyanato-2-methylbutane is CCC(C)(C)N=C=S.
What is the InChIKey of 2-isothiocyanato-2-methylbutane?
The InChIKey is PUKGVWIYLYUQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-4-6(2,3)7-5-8/h4H2,1-3H3.
What are the key properties of 2-isothiocyanato-2-methylbutane?
2-isothiocyanato-2-methylbutane has a molecular weight of 129.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-2-methylbutane is sourced from PubChem (CID 11105389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).