methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate

C13H16BrNO2S — CID 114061088

IUPACmethyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(CNC2CC2)c(Br)c1
InChIInChI=1S/C13H16BrNO2S/c1-17-13(16)8-18-11-5-2-9(12(14)6-11)7-15-10-3-4-10/h2,5-6,10,15H,3-4,7-8H2,1H3
InChIKeyRCJBGFYECOUGCL-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.97
Rot. Bonds6

About methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate

methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate (PubChem CID 114061088) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate
PubChem CID114061088
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Namemethyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(CNC2CC2)c(Br)c1
InChIInChI=1S/C13H16BrNO2S/c1-17-13(16)8-18-11-5-2-9(12(14)6-11)7-15-10-3-4-10/h2,5-6,10,15H,3-4,7-8H2,1H3
InChIKeyRCJBGFYECOUGCL-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963
N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114061111
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
CID 63809966
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910
methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
CID 102766865
methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743288
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114061136
methyl 2-[3-[(cyclopropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylacetate
CID 63808202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate (CID 114061088) is methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate is COC(=O)CSc1ccc(CNC2CC2)c(Br)c1.
What is the InChIKey of methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is RCJBGFYECOUGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-17-13(16)8-18-11-5-2-9(12(14)6-11)7-15-10-3-4-10/h2,5-6,10,15H,3-4,7-8H2,1H3.
What are the key properties of methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate?
methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 330.25 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 114061088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).