1-isothiocyanato-2-methoxy-2-methylbutane

C7H13NOS — CID 130631536

IUPAC1-isothiocyanato-2-methoxy-2-methylbutane
SMILESCCC(C)(CN=C=S)OC
InChIInChI=1S/C7H13NOS/c1-4-7(2,9-3)5-8-6-10/h4-5H2,1-3H3
InChIKeyYWKXIHYSGVKUPR-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.90
Rot. Bonds4

About 1-isothiocyanato-2-methoxy-2-methylbutane

1-isothiocyanato-2-methoxy-2-methylbutane (PubChem CID 130631536) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 1-isothiocyanato-2-methoxy-2-methylbutane.

Molecular Properties

Compound Name1-isothiocyanato-2-methoxy-2-methylbutane
PubChem CID130631536
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name1-isothiocyanato-2-methoxy-2-methylbutane
SMILESCCC(C)(CN=C=S)OC
InChIInChI=1S/C7H13NOS/c1-4-7(2,9-3)5-8-6-10/h4-5H2,1-3H3
InChIKeyYWKXIHYSGVKUPR-UHFFFAOYSA-N
XLogP1.90
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.90
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 1-isothiocyanato-2-methoxy-2-methylbutane?
The IUPAC name of 1-isothiocyanato-2-methoxy-2-methylbutane (CID 130631536) is 1-isothiocyanato-2-methoxy-2-methylbutane.
What is the SMILES notation for 1-isothiocyanato-2-methoxy-2-methylbutane?
The canonical SMILES for 1-isothiocyanato-2-methoxy-2-methylbutane is CCC(C)(CN=C=S)OC.
What is the InChIKey of 1-isothiocyanato-2-methoxy-2-methylbutane?
The InChIKey is YWKXIHYSGVKUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-4-7(2,9-3)5-8-6-10/h4-5H2,1-3H3.
What are the key properties of 1-isothiocyanato-2-methoxy-2-methylbutane?
1-isothiocyanato-2-methoxy-2-methylbutane has a molecular weight of 159.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-methoxy-2-methylbutane is sourced from PubChem (CID 130631536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).