methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate

C12H20N2O2S — CID 66152824

IUPACmethyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
SMILESCCCn1cncc1CSCC(C)C(=O)OC
InChIInChI=1S/C12H20N2O2S/c1-4-5-14-9-13-6-11(14)8-17-7-10(2)12(15)16-3/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyKSFSRZRXPQSYOB-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.34
Rot. Bonds7

About methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate

methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate (PubChem CID 66152824) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
PubChem CID66152824
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
SMILESCCCn1cncc1CSCC(C)C(=O)OC
InChIInChI=1S/C12H20N2O2S/c1-4-5-14-9-13-6-11(14)8-17-7-10(2)12(15)16-3/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyKSFSRZRXPQSYOB-UHFFFAOYSA-N
XLogP2.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
CID 103696814
methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 114283727
methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 66130342
methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate
CID 66130533
methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate
CID 66131426
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66132929
methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
CID 66132729
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
3-methyl-1-(3-propylimidazol-4-yl)butan-2-amine
CID 115347460
N-propan-2-yl-2-[(3-propylimidazol-4-yl)methylamino]acetamide
CID 66132937
methyl 3-[(3-ethylimidazol-4-yl)methyl-methylamino]-2-methylpropanoate
CID 66153384
methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 115629406

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate (CID 66152824) is methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate is CCCn1cncc1CSCC(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate?
The InChIKey is KSFSRZRXPQSYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-5-14-9-13-6-11(14)8-17-7-10(2)12(15)16-3/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate?
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate has a molecular weight of 256.37 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 66152824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).