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

C14H18OS — CID 43425970

IUPAC5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
SMILESCC(=O)CCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C14H18OS/c1-11(15)4-3-9-16-14-8-7-12-5-2-6-13(12)10-14/h7-8,10H,2-6,9H2,1H3
InChIKeyYYFZIEBVYMJXTP-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.64
Rot. Bonds5

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

5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one (PubChem CID 43425970) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
PubChem CID43425970
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
SMILESCC(=O)CCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C14H18OS/c1-11(15)4-3-9-16-14-8-7-12-5-2-6-13(12)10-14/h7-8,10H,2-6,9H2,1H3
InChIKeyYYFZIEBVYMJXTP-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.64
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

6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
5-(2,3-dihydro-1H-inden-5-yl)pentan-2-one
CID 64522132
5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene
CID 63499850
5-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-one
CID 43793468
5-(3,4-difluorophenyl)sulfanylpentan-2-one
CID 43425972
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanamide
CID 63033798
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethylacetamide
CID 60652446
ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate
CID 63034861
5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-ethyl-2-(methylamino)pentan-1-ol
CID 106810962
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one (CID 43425970) is 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one is CC(=O)CCCSc1ccc2c(c1)CCC2.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one?
The InChIKey is YYFZIEBVYMJXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-11(15)4-3-9-16-14-8-7-12-5-2-6-13(12)10-14/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one?
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one has a molecular weight of 234.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one is sourced from PubChem (CID 43425970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).