2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid

C12H18N2O2S — CID 63829418

IUPAC2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCC1(Cn2ccnc2SCC(=O)O)CCCC1
InChIInChI=1S/C12H18N2O2S/c1-12(4-2-3-5-12)9-14-7-6-13-11(14)17-8-10(15)16/h6-7H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyDKLCQUKENIXJHO-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.64
Rot. Bonds5

About 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 63829418) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID63829418
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCC1(Cn2ccnc2SCC(=O)O)CCCC1
InChIInChI=1S/C12H18N2O2S/c1-12(4-2-3-5-12)9-14-7-6-13-11(14)17-8-10(15)16/h6-7H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyDKLCQUKENIXJHO-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 63829418) is 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid is CC1(Cn2ccnc2SCC(=O)O)CCCC1.
What is the InChIKey of 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DKLCQUKENIXJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(4-2-3-5-12)9-14-7-6-13-11(14)17-8-10(15)16/h6-7H,2-5,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 63829418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).