1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone

C16H22OS — CID 107752852

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H22OS/c1-12(2)8-9-18-11-16(17)15-7-6-13-4-3-5-14(13)10-15/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyKYCANMJGXJZRDF-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.14
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone

1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 107752852) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone
PubChem CID107752852
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H22OS/c1-12(2)8-9-18-11-16(17)15-7-6-13-4-3-5-14(13)10-15/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyKYCANMJGXJZRDF-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412758
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methoxypropylsulfanyl)ethanone
CID 55261503
2-ethylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050708
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752795
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752789
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylpentoxy)ethanone
CID 43800532
1-(2,3-dihydro-1H-inden-5-yl)-4-methylpentane-1,3-dione
CID 82115674
1-(2,3-dihydro-1H-inden-5-yl)-2-propan-2-yloxyethanone
CID 43798834
4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
CID 20509536
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpentan-1-one
CID 114873977

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone (CID 107752852) is 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone is CC(C)CCSCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is KYCANMJGXJZRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-12(2)8-9-18-11-16(17)15-7-6-13-4-3-5-14(13)10-15/h6-7,10,12H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone?
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 262.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 107752852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).