2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C12H20N2O2S2 — CID 64863586

IUPAC2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCSCCCn1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C12H20N2O2S2/c1-9(2)10-7-13-12(18-8-11(15)16)14(10)5-4-6-17-3/h7,9H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyVBZKVIBTDPRRIS-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.94
Rot. Bonds8

About 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64863586) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64863586
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCSCCCn1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C12H20N2O2S2/c1-9(2)10-7-13-12(18-8-11(15)16)14(10)5-4-6-17-3/h7,9H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyVBZKVIBTDPRRIS-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865339
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106038658
2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106420733
2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863206
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-[1-(3-methylpentan-3-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106330569
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106303694
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863584
2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 64864936

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64863586) is 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CSCCCn1c(C(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VBZKVIBTDPRRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-9(2)10-7-13-12(18-8-11(15)16)14(10)5-4-6-17-3/h7,9H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 288.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64863586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).