3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole

C15H16N2S — CID 84617147

IUPAC3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole
SMILESC#CCSc1nc2cc3c(cc2n1C)CCCC3
InChIInChI=1S/C15H16N2S/c1-3-8-18-15-16-13-9-11-6-4-5-7-12(11)10-14(13)17(15)2/h1,9-10H,4-8H2,2H3
InChIKeyIVZUKJFRDBUFCM-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.18
Rot. Bonds2

About 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole

3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole (PubChem CID 84617147) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole.

Molecular Properties

Compound Name3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole
PubChem CID84617147
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole
SMILESC#CCSc1nc2cc3c(cc2n1C)CCCC3
InChIInChI=1S/C15H16N2S/c1-3-8-18-15-16-13-9-11-6-4-5-7-12(11)10-14(13)17(15)2/h1,9-10H,4-8H2,2H3
InChIKeyIVZUKJFRDBUFCM-UHFFFAOYSA-N
XLogP3.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The IUPAC name of 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole (CID 84617147) is 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole.
What is the SMILES notation for 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The canonical SMILES for 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole is C#CCSc1nc2cc3c(cc2n1C)CCCC3.
What is the InChIKey of 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The InChIKey is IVZUKJFRDBUFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-3-8-18-15-16-13-9-11-6-4-5-7-12(11)10-14(13)17(15)2/h1,9-10H,4-8H2,2H3.
What are the key properties of 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole has a molecular weight of 256.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole is sourced from PubChem (CID 84617147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).