2-isothiocyanato-3-methylbut-1-ene

C6H9NS — CID 71338168

IUPAC2-isothiocyanato-3-methylbut-1-ene
SMILESC=C(N=C=S)C(C)C
InChIInChI=1S/C6H9NS/c1-5(2)6(3)7-4-8/h5H,3H2,1-2H3
InChIKeyOZELGYGJTDZYIK-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.26
Rot. Bonds2

About 2-isothiocyanato-3-methylbut-1-ene

2-isothiocyanato-3-methylbut-1-ene (PubChem CID 71338168) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-isothiocyanato-3-methylbut-1-ene.

Molecular Properties

Compound Name2-isothiocyanato-3-methylbut-1-ene
PubChem CID71338168
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2-isothiocyanato-3-methylbut-1-ene
SMILESC=C(N=C=S)C(C)C
InChIInChI=1S/C6H9NS/c1-5(2)6(3)7-4-8/h5H,3H2,1-2H3
InChIKeyOZELGYGJTDZYIK-UHFFFAOYSA-N
XLogP2.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.26
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 2-isothiocyanato-3-methylbut-1-ene?
The IUPAC name of 2-isothiocyanato-3-methylbut-1-ene (CID 71338168) is 2-isothiocyanato-3-methylbut-1-ene.
What is the SMILES notation for 2-isothiocyanato-3-methylbut-1-ene?
The canonical SMILES for 2-isothiocyanato-3-methylbut-1-ene is C=C(N=C=S)C(C)C.
What is the InChIKey of 2-isothiocyanato-3-methylbut-1-ene?
The InChIKey is OZELGYGJTDZYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-5(2)6(3)7-4-8/h5H,3H2,1-2H3.
What are the key properties of 2-isothiocyanato-3-methylbut-1-ene?
2-isothiocyanato-3-methylbut-1-ene has a molecular weight of 127.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-3-methylbut-1-ene is sourced from PubChem (CID 71338168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).