methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate

C11H10BrNO2S — CID 114884199

IUPACmethyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(Br)c1C#N
InChIInChI=1S/C11H10BrNO2S/c1-15-11(14)5-6-16-10-4-2-3-9(12)8(10)7-13/h2-4H,5-6H2,1H3
InChIKeyKRLDNVMWYXFNHD-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.98
Rot. Bonds4

About methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate

methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate (PubChem CID 114884199) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
PubChem CID114884199
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Namemethyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(Br)c1C#N
InChIInChI=1S/C11H10BrNO2S/c1-15-11(14)5-6-16-10-4-2-3-9(12)8(10)7-13/h2-4H,5-6H2,1H3
InChIKeyKRLDNVMWYXFNHD-UHFFFAOYSA-N
XLogP2.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(3-bromo-2-cyanophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777093
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
CID 55026326
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
methyl 3-(2-fluoro-3-methoxyphenyl)sulfanylpropanoate
CID 155035663
methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
CID 115547531
methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
CID 78938717
ethyl 2-(3-bromo-2-cyanoanilino)acetate
CID 114880656
3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid
CID 106108553
methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate
CID 11232152
2-bromo-6-propan-2-ylsulfanylbenzonitrile
CID 114884205
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
CID 55752693

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate (CID 114884199) is methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate is COC(=O)CCSc1cccc(Br)c1C#N.
What is the InChIKey of methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate?
The InChIKey is KRLDNVMWYXFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-15-11(14)5-6-16-10-4-2-3-9(12)8(10)7-13/h2-4H,5-6H2,1H3.
What are the key properties of methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate?
methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate has a molecular weight of 300.18 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate is sourced from PubChem (CID 114884199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).