methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate

C13H18BrNO2S — CID 55120204

IUPACmethyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
SMILESCCCNC(CSc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C13H18BrNO2S/c1-3-7-15-12(13(16)17-2)9-18-11-6-4-5-10(14)8-11/h4-6,8,12,15H,3,7,9H2,1-2H3
InChIKeyCWVBAZHDBJUVQX-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.08
Rot. Bonds7

About methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate

methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate (PubChem CID 55120204) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
PubChem CID55120204
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Namemethyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
SMILESCCCNC(CSc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C13H18BrNO2S/c1-3-7-15-12(13(16)17-2)9-18-11-6-4-5-10(14)8-11/h4-6,8,12,15H,3,7,9H2,1-2H3
InChIKeyCWVBAZHDBJUVQX-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate
CID 62803023
2-acetamido-3-(3-bromophenyl)sulfanyl-N-propylpropanamide
CID 4562126
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033109
1-(3-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79184974
N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 66160810
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 3972925
N-[2-(3-bromophenyl)sulfanyl-1-cyclohexylethyl]propan-1-amine
CID 66160027
methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107781960
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
1-(3-bromophenyl)sulfanyl-3-(4-bromothiophen-2-yl)-N-propylpropan-2-amine
CID 66161598
1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66159440
1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79180280

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate?
The IUPAC name of methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate (CID 55120204) is methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate is CCCNC(CSc1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate?
The InChIKey is CWVBAZHDBJUVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-3-7-15-12(13(16)17-2)9-18-11-6-4-5-10(14)8-11/h4-6,8,12,15H,3,7,9H2,1-2H3.
What are the key properties of methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate?
methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate has a molecular weight of 332.26 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate is sourced from PubChem (CID 55120204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).