1-methyl-2-pent-3-ynylsulfanylimidazole

C9H12N2S — CID 130645056

IUPAC1-methyl-2-pent-3-ynylsulfanylimidazole
SMILESCC#CCCSc1nccn1C
InChIInChI=1S/C9H12N2S/c1-3-4-5-8-12-9-10-6-7-11(9)2/h6-7H,5,8H2,1-2H3
InChIKeyFBXLQKDHXJEZFM-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.93
Rot. Bonds3

About 1-methyl-2-pent-3-ynylsulfanylimidazole

1-methyl-2-pent-3-ynylsulfanylimidazole (PubChem CID 130645056) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 1-methyl-2-pent-3-ynylsulfanylimidazole.

Molecular Properties

Compound Name1-methyl-2-pent-3-ynylsulfanylimidazole
PubChem CID130645056
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name1-methyl-2-pent-3-ynylsulfanylimidazole
SMILESCC#CCCSc1nccn1C
InChIInChI=1S/C9H12N2S/c1-3-4-5-8-12-9-10-6-7-11(9)2/h6-7H,5,8H2,1-2H3
InChIKeyFBXLQKDHXJEZFM-UHFFFAOYSA-N
XLogP1.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole
CID 11837105
2-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propan-2-amine
CID 61385863
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
trifluoro-[(1-methylimidazol-2-yl)sulfanylmethyl]boranuide
CID 63702614
3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
CID 60697535
1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
CID 141130542
N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
CID 62577482
1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 64621367
N-methyl-6-(1-methylimidazol-2-yl)sulfanylhexan-2-amine
CID 64622147
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
CID 94830596
2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
CID 43174485

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pent-3-ynylsulfanylimidazole?
The IUPAC name of 1-methyl-2-pent-3-ynylsulfanylimidazole (CID 130645056) is 1-methyl-2-pent-3-ynylsulfanylimidazole.
What is the SMILES notation for 1-methyl-2-pent-3-ynylsulfanylimidazole?
The canonical SMILES for 1-methyl-2-pent-3-ynylsulfanylimidazole is CC#CCCSc1nccn1C.
What is the InChIKey of 1-methyl-2-pent-3-ynylsulfanylimidazole?
The InChIKey is FBXLQKDHXJEZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-3-4-5-8-12-9-10-6-7-11(9)2/h6-7H,5,8H2,1-2H3.
What are the key properties of 1-methyl-2-pent-3-ynylsulfanylimidazole?
1-methyl-2-pent-3-ynylsulfanylimidazole has a molecular weight of 180.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pent-3-ynylsulfanylimidazole is sourced from PubChem (CID 130645056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).