2-tert-butylsulfanyl-2-methylpropane;isocyanic acid

C9H19NOS — CID 174796243

IUPAC2-tert-butylsulfanyl-2-methylpropane;isocyanic acid
SMILESCC(C)(C)SC(C)(C)C.N=C=O
InChIInChI=1S/C8H18S.CHNO/c1-7(2,3)9-8(4,5)6;2-1-3/h1-6H3;2H
InChIKeyWZVMNZGFXMNRBT-UHFFFAOYSA-N
MW189.32 g/mol
LogP3.22
Rot. Bonds

About 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid

2-tert-butylsulfanyl-2-methylpropane;isocyanic acid (PubChem CID 174796243) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid.

Molecular Properties

Compound Name2-tert-butylsulfanyl-2-methylpropane;isocyanic acid
PubChem CID174796243
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name2-tert-butylsulfanyl-2-methylpropane;isocyanic acid
SMILESCC(C)(C)SC(C)(C)C.N=C=O
InChIInChI=1S/C8H18S.CHNO/c1-7(2,3)9-8(4,5)6;2-1-3/h1-6H3;2H
InChIKeyWZVMNZGFXMNRBT-UHFFFAOYSA-N
XLogP3.22
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid?
The IUPAC name of 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid (CID 174796243) is 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid.
What is the SMILES notation for 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid?
The canonical SMILES for 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid is CC(C)(C)SC(C)(C)C.N=C=O.
What is the InChIKey of 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid?
The InChIKey is WZVMNZGFXMNRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S.CHNO/c1-7(2,3)9-8(4,5)6;2-1-3/h1-6H3;2H.
What are the key properties of 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid?
2-tert-butylsulfanyl-2-methylpropane;isocyanic acid has a molecular weight of 189.32 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-2-methylpropane;isocyanic acid is sourced from PubChem (CID 174796243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).