1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene

C10H9ClFNS — CID 66524003

IUPAC1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene
SMILES[C-]#[N+]CCSCc1c(F)cccc1Cl
InChIInChI=1S/C10H9ClFNS/c1-13-5-6-14-7-8-9(11)3-2-4-10(8)12/h2-4H,5-7H2
InChIKeyCBRYOEQMAXNSKL-UHFFFAOYSA-N
MW229.71 g/mol
LogP3.63
Rot. Bonds4

About 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene

1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene (PubChem CID 66524003) has the molecular formula C10H9ClFNS and a molecular weight of 229.71 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene
PubChem CID66524003
Molecular FormulaC10H9ClFNS
Molecular Weight229.71 g/mol
Exact Mass229.01
IUPAC Name1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene
SMILES[C-]#[N+]CCSCc1c(F)cccc1Cl
InChIInChI=1S/C10H9ClFNS/c1-13-5-6-14-7-8-9(11)3-2-4-10(8)12/h2-4H,5-7H2
InChIKeyCBRYOEQMAXNSKL-UHFFFAOYSA-N
XLogP3.63
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene (CID 66524003) is 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene is [C-]#[N+]CCSCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene?
The InChIKey is CBRYOEQMAXNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNS/c1-13-5-6-14-7-8-9(11)3-2-4-10(8)12/h2-4H,5-7H2.
What are the key properties of 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene?
1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene has a molecular weight of 229.71 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(2-isocyanoethylsulfanylmethyl)benzene is sourced from PubChem (CID 66524003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).