2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

C12H18N2O2S — CID 65443483

IUPAC2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCCn1ccnc1CSCC1(CC(=O)O)CC1
InChIInChI=1S/C12H18N2O2S/c1-2-14-6-5-13-10(14)8-17-9-12(3-4-12)7-11(15)16/h5-6H,2-4,7-9H2,1H3,(H,15,16)
InChIKeyJFSXGSNYTUTPBE-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.39
Rot. Bonds7

About 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443483) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443483
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCCn1ccnc1CSCC1(CC(=O)O)CC1
InChIInChI=1S/C12H18N2O2S/c1-2-14-6-5-13-10(14)8-17-9-12(3-4-12)7-11(15)16/h5-6H,2-4,7-9H2,1H3,(H,15,16)
InChIKeyJFSXGSNYTUTPBE-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 65443483) is 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is CCn1ccnc1CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JFSXGSNYTUTPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-14-6-5-13-10(14)8-17-9-12(3-4-12)7-11(15)16/h5-6H,2-4,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).