1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one

C14H18OS — CID 105103817

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H18OS/c1-16-8-7-14(15)10-11-5-6-12-3-2-4-13(12)9-11/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyCLULUXOXGJHCCZ-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.04
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one

1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one (PubChem CID 105103817) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one
PubChem CID105103817
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H18OS/c1-16-8-7-14(15)10-11-5-6-12-3-2-4-13(12)9-11/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyCLULUXOXGJHCCZ-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylsulfanylethyl 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 78832622
6-amino-1-(2,3-dihydro-1H-inden-5-yl)hexan-2-one
CID 116572068
4-amino-1-(2,3-dihydro-1H-inden-5-yl)-4-methylpentan-2-one
CID 116581175
1-(2,3-dihydro-1H-inden-5-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606081
2-(2,3-dihydro-1H-inden-5-yl)-N-propan-2-ylacetamide
CID 60645732
1-(2,3-dihydro-1H-inden-5-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589560
2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 25653
3-amino-1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-2-one
CID 116560239
N-propan-2-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 60645733
4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-methylamino]butanoic acid
CID 43240409
2-(2,3-dihydro-1H-inden-5-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 55358221
2-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylcyclopropyl)ethanone
CID 65420155

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one (CID 105103817) is 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one is CSCCC(=O)Cc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one?
The InChIKey is CLULUXOXGJHCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-16-8-7-14(15)10-11-5-6-12-3-2-4-13(12)9-11/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one?
1-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutan-2-one has a molecular weight of 234.36 g/mol, XLogP of 3.04, 5 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)-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 105103817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).