butan-1-ol;thiocyanic acid

C5H11NOS — CID 172747324

IUPACbutan-1-ol;thiocyanic acid
SMILESCCCCO.N#CS
InChIInChI=1S/C4H10O.CHNS/c1-2-3-4-5;2-1-3/h5H,2-4H2,1H3;3H
InChIKeyJXBGVZUQJNVYLJ-UHFFFAOYSA-N
MW133.22 g/mol
LogP1.18
Rot. Bonds2

About butan-1-ol;thiocyanic acid

butan-1-ol;thiocyanic acid (PubChem CID 172747324) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is butan-1-ol;thiocyanic acid.

Molecular Properties

Compound Namebutan-1-ol;thiocyanic acid
PubChem CID172747324
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Namebutan-1-ol;thiocyanic acid
SMILESCCCCO.N#CS
InChIInChI=1S/C4H10O.CHNS/c1-2-3-4-5;2-1-3/h5H,2-4H2,1H3;3H
InChIKeyJXBGVZUQJNVYLJ-UHFFFAOYSA-N
XLogP1.18
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
sodium butan-1-ol
CID 19366054
butan-1-ol;nickel
CID 22477011
butane;butan-1-ol
CID 19774960
tris(butan-1-ol);zirconium
CID 25200102
butan-1-ol;cadmium
CID 154199105
butan-1-ol;methanol
CID 23065762
butan-1-ol;plumbane
CID 173408910
tetrakis(butan-1-ol);cerium
CID 87109841
pentakis(butan-1-ol);vanadium
CID 14228635
acetonitrile;butan-1-ol;propan-2-ol
CID 161265407

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;thiocyanic acid?
The IUPAC name of butan-1-ol;thiocyanic acid (CID 172747324) is butan-1-ol;thiocyanic acid.
What is the SMILES notation for butan-1-ol;thiocyanic acid?
The canonical SMILES for butan-1-ol;thiocyanic acid is CCCCO.N#CS.
What is the InChIKey of butan-1-ol;thiocyanic acid?
The InChIKey is JXBGVZUQJNVYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.CHNS/c1-2-3-4-5;2-1-3/h5H,2-4H2,1H3;3H.
What are the key properties of butan-1-ol;thiocyanic acid?
butan-1-ol;thiocyanic acid has a molecular weight of 133.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;thiocyanic acid is sourced from PubChem (CID 172747324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).