1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone

C16H18N2O2S — CID 111536909

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
SMILESCn1c(CO)cnc1SCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H18N2O2S/c1-18-14(9-19)8-17-16(18)21-10-15(20)13-6-5-11-3-2-4-12(11)7-13/h5-8,19H,2-4,9-10H2,1H3
InChIKeyJQYODLLIMZJWTB-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.38
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone

1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone (PubChem CID 111536909) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
PubChem CID111536909
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
SMILESCn1c(CO)cnc1SCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H18N2O2S/c1-18-14(9-19)8-17-16(18)21-10-15(20)13-6-5-11-3-2-4-12(11)7-13/h5-8,19H,2-4,9-10H2,1H3
InChIKeyJQYODLLIMZJWTB-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60645545
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895401
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764653
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8624665
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
CID 111825191
1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111825181
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759386
5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole
CID 113373715
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
1-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 43413658
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707
1-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 16505786

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone (CID 111536909) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone is Cn1c(CO)cnc1SCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
The InChIKey is JQYODLLIMZJWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-18-14(9-19)8-17-16(18)21-10-15(20)13-6-5-11-3-2-4-12(11)7-13/h5-8,19H,2-4,9-10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone?
1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone has a molecular weight of 302.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 111536909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).