1-isothiocyanato-2,2,3,3-tetramethylbutane

C9H17NS — CID 130718267

IUPAC1-isothiocyanato-2,2,3,3-tetramethylbutane
SMILESCC(C)(C)C(C)(C)CN=C=S
InChIInChI=1S/C9H17NS/c1-8(2,3)9(4,5)6-10-7-11/h6H2,1-5H3
InChIKeyIEQNYJZJMILABX-UHFFFAOYSA-N
MW171.31 g/mol
LogP3.16
Rot. Bonds2

About 1-isothiocyanato-2,2,3,3-tetramethylbutane

1-isothiocyanato-2,2,3,3-tetramethylbutane (PubChem CID 130718267) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-isothiocyanato-2,2,3,3-tetramethylbutane.

Molecular Properties

Compound Name1-isothiocyanato-2,2,3,3-tetramethylbutane
PubChem CID130718267
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-isothiocyanato-2,2,3,3-tetramethylbutane
SMILESCC(C)(C)C(C)(C)CN=C=S
InChIInChI=1S/C9H17NS/c1-8(2,3)9(4,5)6-10-7-11/h6H2,1-5H3
InChIKeyIEQNYJZJMILABX-UHFFFAOYSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.16
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 1-isothiocyanato-2,2,3,3-tetramethylbutane?
The IUPAC name of 1-isothiocyanato-2,2,3,3-tetramethylbutane (CID 130718267) is 1-isothiocyanato-2,2,3,3-tetramethylbutane.
What is the SMILES notation for 1-isothiocyanato-2,2,3,3-tetramethylbutane?
The canonical SMILES for 1-isothiocyanato-2,2,3,3-tetramethylbutane is CC(C)(C)C(C)(C)CN=C=S.
What is the InChIKey of 1-isothiocyanato-2,2,3,3-tetramethylbutane?
The InChIKey is IEQNYJZJMILABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(2,3)9(4,5)6-10-7-11/h6H2,1-5H3.
What are the key properties of 1-isothiocyanato-2,2,3,3-tetramethylbutane?
1-isothiocyanato-2,2,3,3-tetramethylbutane has a molecular weight of 171.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2,2,3,3-tetramethylbutane is sourced from PubChem (CID 130718267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).