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

C10H5ClFNOS — CID 14580103

IUPAC1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene
SMILESC#CCSc1cc(N=C=O)c(F)cc1Cl
InChIInChI=1S/C10H5ClFNOS/c1-2-3-15-10-5-9(13-6-14)8(12)4-7(10)11/h1,4-5H,3H2
InChIKeyNDVLNRIRUUHEAE-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.17
Rot. Bonds3

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

1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene (PubChem CID 14580103) has the molecular formula C10H5ClFNOS and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene
PubChem CID14580103
Molecular FormulaC10H5ClFNOS
Molecular Weight241.67 g/mol
Exact Mass240.98
IUPAC Name1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene
SMILESC#CCSc1cc(N=C=O)c(F)cc1Cl
InChIInChI=1S/C10H5ClFNOS/c1-2-3-15-10-5-9(13-6-14)8(12)4-7(10)11/h1,4-5H,3H2
InChIKeyNDVLNRIRUUHEAE-UHFFFAOYSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.17
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': 'triple_bond', '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-ynylsulfanylbenzene?
The IUPAC name of 1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene (CID 14580103) is 1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene.
What is the SMILES notation for 1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene?
The canonical SMILES for 1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene is C#CCSc1cc(N=C=O)c(F)cc1Cl.
What is the InChIKey of 1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene?
The InChIKey is NDVLNRIRUUHEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNOS/c1-2-3-15-10-5-9(13-6-14)8(12)4-7(10)11/h1,4-5H,3H2.
What are the key properties of 1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene?
1-chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene has a molecular weight of 241.67 g/mol, XLogP of 3.17, 3 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-ynylsulfanylbenzene is sourced from PubChem (CID 14580103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).