6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one

C15H20OS — CID 104623542

IUPAC6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C15H20OS/c1-2-14(16)7-4-10-17-15-9-8-12-5-3-6-13(12)11-15/h8-9,11H,2-7,10H2,1H3
InChIKeyCZBONMYWRUUEFF-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.03
Rot. Bonds6

About 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one

6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one (PubChem CID 104623542) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
PubChem CID104623542
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C15H20OS/c1-2-14(16)7-4-10-17-15-9-8-12-5-3-6-13(12)11-15/h8-9,11H,2-7,10H2,1H3
InChIKeyCZBONMYWRUUEFF-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.03
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

5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene
CID 63499850
ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate
CID 63034861
6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
CID 106802206
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)ethanethiol
CID 117033721
2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanamide
CID 63033798
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-ethyl-2-(methylamino)pentan-1-ol
CID 106810962
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethylacetamide
CID 60652446
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one?
The IUPAC name of 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one (CID 104623542) is 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one.
What is the SMILES notation for 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one?
The canonical SMILES for 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one is CCC(=O)CCCSc1ccc2c(c1)CCC2.
What is the InChIKey of 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one?
The InChIKey is CZBONMYWRUUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-2-14(16)7-4-10-17-15-9-8-12-5-3-6-13(12)11-15/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one?
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one has a molecular weight of 248.39 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one is sourced from PubChem (CID 104623542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).