2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane

C8H15NS2 — CID 167027826

IUPAC2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane
SMILESCC(C)SCC(C)(C)N=C=S
InChIInChI=1S/C8H15NS2/c1-7(2)11-5-8(3,4)9-6-10/h7H,5H2,1-4H3
InChIKeyOYZNYTBOKKACRI-UHFFFAOYSA-N
MW189.35 g/mol
LogP3.01
Rot. Bonds4

About 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane

2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane (PubChem CID 167027826) has the molecular formula C8H15NS2 and a molecular weight of 189.35 g/mol. Its IUPAC name is 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane.

Molecular Properties

Compound Name2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane
PubChem CID167027826
Molecular FormulaC8H15NS2
Molecular Weight189.35 g/mol
Exact Mass189.06
IUPAC Name2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane
SMILESCC(C)SCC(C)(C)N=C=S
InChIInChI=1S/C8H15NS2/c1-7(2)11-5-8(3,4)9-6-10/h7H,5H2,1-4H3
InChIKeyOYZNYTBOKKACRI-UHFFFAOYSA-N
XLogP3.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-1-propan-2-ylsulfanylpropane?
The IUPAC name of 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane (CID 167027826) is 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane.
What is the SMILES notation for 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane?
The canonical SMILES for 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane is CC(C)SCC(C)(C)N=C=S.
What is the InChIKey of 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane?
The InChIKey is OYZNYTBOKKACRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS2/c1-7(2)11-5-8(3,4)9-6-10/h7H,5H2,1-4H3.
What are the key properties of 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane?
2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane has a molecular weight of 189.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane is sourced from PubChem (CID 167027826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).