2-prop-2-ynylsulfanyl-1H-imidazole

C6H6N2S — CID 55287581

IUPAC2-prop-2-ynylsulfanyl-1H-imidazole
SMILESC#CCSc1ncc[nH]1
InChIInChI=1S/C6H6N2S/c1-2-5-9-6-7-3-4-8-6/h1,3-4H,5H2,(H,7,8)
InChIKeyHRMPHFPPIULFAJ-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.13
Rot. Bonds2

About 2-prop-2-ynylsulfanyl-1H-imidazole

2-prop-2-ynylsulfanyl-1H-imidazole (PubChem CID 55287581) has the molecular formula C6H6N2S and a molecular weight of 138.19 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-1H-imidazole
PubChem CID55287581
Molecular FormulaC6H6N2S
Molecular Weight138.19 g/mol
Exact Mass138.03
IUPAC Name2-prop-2-ynylsulfanyl-1H-imidazole
SMILESC#CCSc1ncc[nH]1
InChIInChI=1S/C6H6N2S/c1-2-5-9-6-7-3-4-8-6/h1,3-4H,5H2,(H,7,8)
InChIKeyHRMPHFPPIULFAJ-UHFFFAOYSA-N
XLogP1.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[2-(1H-imidazol-2-ylsulfanyl)ethylidene]hydroxylamine
CID 119081896
5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
CID 107784746
9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
CID 107784739
2-(1H-imidazol-2-ylsulfanyl)acetaldehyde
CID 57033997
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
5-ethyl-2-prop-2-ynylsulfanyl-1H-imidazole
CID 130695722
2-amino-3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 107784621
2-(oxiran-2-ylmethylsulfanyl)-1H-imidazole
CID 107780486
1H-imidazol-2-yl thiohypobromite
CID 87059212
2-(1H-imidazol-2-ylsulfanylmethyl)pyrimidin-4-amine
CID 130608073

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-1H-imidazole?
The IUPAC name of 2-prop-2-ynylsulfanyl-1H-imidazole (CID 55287581) is 2-prop-2-ynylsulfanyl-1H-imidazole.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-1H-imidazole?
The canonical SMILES for 2-prop-2-ynylsulfanyl-1H-imidazole is C#CCSc1ncc[nH]1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-1H-imidazole?
The InChIKey is HRMPHFPPIULFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S/c1-2-5-9-6-7-3-4-8-6/h1,3-4H,5H2,(H,7,8).
What are the key properties of 2-prop-2-ynylsulfanyl-1H-imidazole?
2-prop-2-ynylsulfanyl-1H-imidazole has a molecular weight of 138.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-1H-imidazole is sourced from PubChem (CID 55287581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).