1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene

C10H7ClFNOS — CID 14579061

IUPAC1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene
SMILESC=CCSc1cc(N=C=O)c(F)cc1Cl
InChIInChI=1S/C10H7ClFNOS/c1-2-3-15-10-5-9(13-6-14)8(12)4-7(10)11/h2,4-5H,1,3H2
InChIKeyBCQIVUVGVGZBFF-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.72
Rot. Bonds4

About 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene

1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene (PubChem CID 14579061) has the molecular formula C10H7ClFNOS and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene
PubChem CID14579061
Molecular FormulaC10H7ClFNOS
Molecular Weight243.69 g/mol
Exact Mass242.99
IUPAC Name1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene
SMILESC=CCSc1cc(N=C=O)c(F)cc1Cl
InChIInChI=1S/C10H7ClFNOS/c1-2-3-15-10-5-9(13-6-14)8(12)4-7(10)11/h2,4-5H,1,3H2
InChIKeyBCQIVUVGVGZBFF-UHFFFAOYSA-N
XLogP3.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene?
The IUPAC name of 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene (CID 14579061) is 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene.
What is the SMILES notation for 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene?
The canonical SMILES for 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene is C=CCSc1cc(N=C=O)c(F)cc1Cl.
What is the InChIKey of 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene?
The InChIKey is BCQIVUVGVGZBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNOS/c1-2-3-15-10-5-9(13-6-14)8(12)4-7(10)11/h2,4-5H,1,3H2.
What are the key properties of 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene?
1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene has a molecular weight of 243.69 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene is sourced from PubChem (CID 14579061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).