4-isothiocyanatobutan-1-ol

C5H9NOS — CID 11018901

IUPAC4-isothiocyanatobutan-1-ol
SMILESOCCCCN=C=S
InChIInChI=1S/C5H9NOS/c7-4-2-1-3-6-5-8/h7H,1-4H2
InChIKeyZMBZQTWWHCPKRS-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.86
Rot. Bonds4

About 4-isothiocyanatobutan-1-ol

4-isothiocyanatobutan-1-ol (PubChem CID 11018901) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 4-isothiocyanatobutan-1-ol.

Molecular Properties

Compound Name4-isothiocyanatobutan-1-ol
PubChem CID11018901
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name4-isothiocyanatobutan-1-ol
SMILESOCCCCN=C=S
InChIInChI=1S/C5H9NOS/c7-4-2-1-3-6-5-8/h7H,1-4H2
InChIKeyZMBZQTWWHCPKRS-UHFFFAOYSA-N
XLogP0.86
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

13-isocyanatotridecan-1-ol
CID 87683685
14-isocyanatotetradecan-1-ol
CID 87683620
9-isocyanatononan-1-ol
CID 87686288
6-isothiocyanatohexane-2-thione
CID 118473814
1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-isothiocyanatotetracosane
CID 175827875
6-isothiocyanatohexan-2-ol
CID 15291783
sodium;hydride;1-isothiocyanatododecane
CID 173360383
6-isothiocyanatohexyl(oxo)sulfanium
CID 175238869
3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
CID 17365655
1-isothiocyanato-8-sulfinylnonane
CID 174462436
6-azidohexan-1-ol
CID 11051778

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatobutan-1-ol?
The IUPAC name of 4-isothiocyanatobutan-1-ol (CID 11018901) is 4-isothiocyanatobutan-1-ol.
What is the SMILES notation for 4-isothiocyanatobutan-1-ol?
The canonical SMILES for 4-isothiocyanatobutan-1-ol is OCCCCN=C=S.
What is the InChIKey of 4-isothiocyanatobutan-1-ol?
The InChIKey is ZMBZQTWWHCPKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c7-4-2-1-3-6-5-8/h7H,1-4H2.
What are the key properties of 4-isothiocyanatobutan-1-ol?
4-isothiocyanatobutan-1-ol has a molecular weight of 131.20 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutan-1-ol is sourced from PubChem (CID 11018901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).