2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

C13H20N2O2S — CID 66154015

IUPAC2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)n1cncc1CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H20N2O2S/c1-10(2)15-9-14-6-11(15)7-18-8-13(3-4-13)5-12(16)17/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyVUVNAKOQPZJMHN-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.95
Rot. Bonds7

About 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 66154015) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID66154015
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)n1cncc1CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H20N2O2S/c1-10(2)15-9-14-6-11(15)7-18-8-13(3-4-13)5-12(16)17/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyVUVNAKOQPZJMHN-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid
CID 66154209
1-(3-propan-2-ylimidazol-4-yl)propan-2-one
CID 83873505
ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate
CID 66154993
3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 66164842
2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 104796024
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 106993404
2-[1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441919
2-[1-[(3,6-dichloro-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442094
1-propan-2-yl-5-propylimidazole
CID 139308338
6-methyl-2-oxo-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 66153242
2-[1-[(1-butyltetrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441929

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 66154015) is 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is CC(C)n1cncc1CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is VUVNAKOQPZJMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(2)15-9-14-6-11(15)7-18-8-13(3-4-13)5-12(16)17/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 268.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 66154015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).