butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate

C11H13ClFNO2S — CID 22073065

IUPACbutan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
SMILESCCC(C)OC(=O)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-3-6(2)16-11(15)17-10-5-9(14)8(13)4-7(10)12/h4-6H,3,14H2,1-2H3
InChIKeyZIRLVULZMZMTFW-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.09
Rot. Bonds3

About butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate

butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate (PubChem CID 22073065) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate.

Molecular Properties

Compound Namebutan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
PubChem CID22073065
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Namebutan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
SMILESCCC(C)OC(=O)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-3-6(2)16-11(15)17-10-5-9(14)8(13)4-7(10)12/h4-6H,3,14H2,1-2H3
InChIKeyZIRLVULZMZMTFW-UHFFFAOYSA-N
XLogP4.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate?
The IUPAC name of butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate (CID 22073065) is butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate.
What is the SMILES notation for butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate?
The canonical SMILES for butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate is CCC(C)OC(=O)Sc1cc(N)c(F)cc1Cl.
What is the InChIKey of butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate?
The InChIKey is ZIRLVULZMZMTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c1-3-6(2)16-11(15)17-10-5-9(14)8(13)4-7(10)12/h4-6H,3,14H2,1-2H3.
What are the key properties of butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate?
butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate has a molecular weight of 277.75 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate is sourced from PubChem (CID 22073065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).