butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate

C14H15ClFNO2S2 — CID 22073023

IUPACbutyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
SMILESCCCCOC(=O)C(C)Sc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C14H15ClFNO2S2/c1-3-4-5-19-14(18)9(2)21-13-7-12(17-8-20)11(16)6-10(13)15/h6-7,9H,3-5H2,1-2H3
InChIKeyWSKXAZFEQVYTGX-UHFFFAOYSA-N
MW347.86 g/mol
LogP5.04
Rot. Bonds7

About butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate

butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate (PubChem CID 22073023) has the molecular formula C14H15ClFNO2S2 and a molecular weight of 347.86 g/mol. Its IUPAC name is butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
PubChem CID22073023
Molecular FormulaC14H15ClFNO2S2
Molecular Weight347.86 g/mol
Exact Mass347.02
IUPAC Namebutyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
SMILESCCCCOC(=O)C(C)Sc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C14H15ClFNO2S2/c1-3-4-5-19-14(18)9(2)21-13-7-12(17-8-20)11(16)6-10(13)15/h6-7,9H,3-5H2,1-2H3
InChIKeyWSKXAZFEQVYTGX-UHFFFAOYSA-N
XLogP5.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.86
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate?
The IUPAC name of butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate (CID 22073023) is butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate.
What is the SMILES notation for butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate?
The canonical SMILES for butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate is CCCCOC(=O)C(C)Sc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate?
The InChIKey is WSKXAZFEQVYTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO2S2/c1-3-4-5-19-14(18)9(2)21-13-7-12(17-8-20)11(16)6-10(13)15/h6-7,9H,3-5H2,1-2H3.
What are the key properties of butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate?
butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate has a molecular weight of 347.86 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate is sourced from PubChem (CID 22073023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).