4-isothiocyanatobutan-2-ol

C5H9NOS — CID 130124679

IUPAC4-isothiocyanatobutan-2-ol
SMILESCC(O)CCN=C=S
InChIInChI=1S/C5H9NOS/c1-5(7)2-3-6-4-8/h5,7H,2-3H2,1H3
InChIKeyXQFSKPXJIBBACD-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.86
Rot. Bonds3

About 4-isothiocyanatobutan-2-ol

4-isothiocyanatobutan-2-ol (PubChem CID 130124679) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 4-isothiocyanatobutan-2-ol.

Molecular Properties

Compound Name4-isothiocyanatobutan-2-ol
PubChem CID130124679
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name4-isothiocyanatobutan-2-ol
SMILESCC(O)CCN=C=S
InChIInChI=1S/C5H9NOS/c1-5(7)2-3-6-4-8/h5,7H,2-3H2,1H3
InChIKeyXQFSKPXJIBBACD-UHFFFAOYSA-N
XLogP0.86
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
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 4-isothiocyanatobutan-2-ol?
The IUPAC name of 4-isothiocyanatobutan-2-ol (CID 130124679) is 4-isothiocyanatobutan-2-ol.
What is the SMILES notation for 4-isothiocyanatobutan-2-ol?
The canonical SMILES for 4-isothiocyanatobutan-2-ol is CC(O)CCN=C=S.
What is the InChIKey of 4-isothiocyanatobutan-2-ol?
The InChIKey is XQFSKPXJIBBACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-5(7)2-3-6-4-8/h5,7H,2-3H2,1H3.
What are the key properties of 4-isothiocyanatobutan-2-ol?
4-isothiocyanatobutan-2-ol has a molecular weight of 131.20 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutan-2-ol is sourced from PubChem (CID 130124679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).