2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C18H20N3OS+ — CID 4143209

IUPAC2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESC[n+]1cc[nH]c1SCC(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C18H19N3OS/c1-20-11-10-19-18(20)23-12-17(22)21-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21/h2,4,6,8,10-11H,3,5,7,9,12H2,1H3/p+1
InChIKeyBHFYXLAZRHJZRN-UHFFFAOYSA-O
MW326.45 g/mol
LogP3.11
Rot. Bonds3

About 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 4143209) has the molecular formula C18H20N3OS+ and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID4143209
Molecular FormulaC18H20N3OS+
Molecular Weight326.45 g/mol
Exact Mass326.13
IUPAC Name2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESC[n+]1cc[nH]c1SCC(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C18H19N3OS/c1-20-11-10-19-18(20)23-12-17(22)21-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21/h2,4,6,8,10-11H,3,5,7,9,12H2,1H3/p+1
InChIKeyBHFYXLAZRHJZRN-UHFFFAOYSA-O
XLogP3.11
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 4143209) is 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is C[n+]1cc[nH]c1SCC(=O)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is BHFYXLAZRHJZRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3OS/c1-20-11-10-19-18(20)23-12-17(22)21-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21/h2,4,6,8,10-11H,3,5,7,9,12H2,1H3/p+1.
What are the key properties of 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 326.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 4143209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).