(3S)-3-isocyanatobut-1-ene

C5H7NO — CID 138976338

IUPAC(3S)-3-isocyanatobut-1-ene
SMILESC=C[C@H](C)N=C=O
InChIInChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3,5H,1H2,2H3/t5-/m0/s1
InChIKeyBOEBLZSBALIVQU-YFKPBYRVSA-N
MW97.12 g/mol
LogP0.90
Rot. Bonds2

About (3S)-3-isocyanatobut-1-ene

(3S)-3-isocyanatobut-1-ene (PubChem CID 138976338) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (3S)-3-isocyanatobut-1-ene.

Molecular Properties

Compound Name(3S)-3-isocyanatobut-1-ene
PubChem CID138976338
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(3S)-3-isocyanatobut-1-ene
SMILESC=C[C@H](C)N=C=O
InChIInChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3,5H,1H2,2H3/t5-/m0/s1
InChIKeyBOEBLZSBALIVQU-YFKPBYRVSA-N
XLogP0.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-isocyanatobut-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-isocyanatobut-1-ene?
The IUPAC name of (3S)-3-isocyanatobut-1-ene (CID 138976338) is (3S)-3-isocyanatobut-1-ene.
What is the SMILES notation for (3S)-3-isocyanatobut-1-ene?
The canonical SMILES for (3S)-3-isocyanatobut-1-ene is C=C[C@H](C)N=C=O.
What is the InChIKey of (3S)-3-isocyanatobut-1-ene?
The InChIKey is BOEBLZSBALIVQU-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3,5H,1H2,2H3/t5-/m0/s1.
What are the key properties of (3S)-3-isocyanatobut-1-ene?
(3S)-3-isocyanatobut-1-ene has a molecular weight of 97.12 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-isocyanatobut-1-ene is sourced from PubChem (CID 138976338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).