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

C13H13ClFNO2S2 — CID 22073128

IUPACbutyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C13H13ClFNO2S2/c1-2-3-4-18-13(17)7-20-12-6-11(16-8-19)10(15)5-9(12)14/h5-6H,2-4,7H2,1H3
InChIKeyFZIKAAQLNOYXPQ-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.65
Rot. Bonds7

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

butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (PubChem CID 22073128) has the molecular formula C13H13ClFNO2S2 and a molecular weight of 333.84 g/mol. Its IUPAC name is butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
PubChem CID22073128
Molecular FormulaC13H13ClFNO2S2
Molecular Weight333.84 g/mol
Exact Mass333.01
IUPAC Namebutyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C13H13ClFNO2S2/c1-2-3-4-18-13(17)7-20-12-6-11(16-8-19)10(15)5-9(12)14/h5-6H,2-4,7H2,1H3
InChIKeyFZIKAAQLNOYXPQ-UHFFFAOYSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.65
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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Related Compounds

butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
CID 79133347
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154
pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate
CID 14622846
propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 67644712
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
(4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate
CID 139729458
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281
ethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 14622872
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
CID 66078116
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate
CID 79533584
1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene
CID 11031300

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The IUPAC name of butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (CID 22073128) is butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.
What is the SMILES notation for butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The canonical SMILES for butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is CCCCOC(=O)CSc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The InChIKey is FZIKAAQLNOYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2S2/c1-2-3-4-18-13(17)7-20-12-6-11(16-8-19)10(15)5-9(12)14/h5-6H,2-4,7H2,1H3.
What are the key properties of butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate has a molecular weight of 333.84 g/mol, XLogP of 4.65, 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)sulfanylacetate is sourced from PubChem (CID 22073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).