2,3-diisothiocyanato-2,3-dimethylbutane

C8H12N2S2 — CID 19049743

IUPAC2,3-diisothiocyanato-2,3-dimethylbutane
SMILESCC(C)(N=C=S)C(C)(C)N=C=S
InChIInChI=1S/C8H12N2S2/c1-7(2,9-5-11)8(3,4)10-6-12/h1-4H3
InChIKeyATSIWBTUDOEDEM-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.75
Rot. Bonds3

About 2,3-diisothiocyanato-2,3-dimethylbutane

2,3-diisothiocyanato-2,3-dimethylbutane (PubChem CID 19049743) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 2,3-diisothiocyanato-2,3-dimethylbutane.

Molecular Properties

Compound Name2,3-diisothiocyanato-2,3-dimethylbutane
PubChem CID19049743
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name2,3-diisothiocyanato-2,3-dimethylbutane
SMILESCC(C)(N=C=S)C(C)(C)N=C=S
InChIInChI=1S/C8H12N2S2/c1-7(2,9-5-11)8(3,4)10-6-12/h1-4H3
InChIKeyATSIWBTUDOEDEM-UHFFFAOYSA-N
XLogP2.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3-diisothiocyanato-2,3-dimethylbutane?
The IUPAC name of 2,3-diisothiocyanato-2,3-dimethylbutane (CID 19049743) is 2,3-diisothiocyanato-2,3-dimethylbutane.
What is the SMILES notation for 2,3-diisothiocyanato-2,3-dimethylbutane?
The canonical SMILES for 2,3-diisothiocyanato-2,3-dimethylbutane is CC(C)(N=C=S)C(C)(C)N=C=S.
What is the InChIKey of 2,3-diisothiocyanato-2,3-dimethylbutane?
The InChIKey is ATSIWBTUDOEDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-7(2,9-5-11)8(3,4)10-6-12/h1-4H3.
What are the key properties of 2,3-diisothiocyanato-2,3-dimethylbutane?
2,3-diisothiocyanato-2,3-dimethylbutane has a molecular weight of 200.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisothiocyanato-2,3-dimethylbutane is sourced from PubChem (CID 19049743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).