4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C17H20O2S — CID 55315505

IUPAC4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCC(C)CSCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C17H20O2S/c1-11(2)9-20-10-14-8-17(18)19-16-7-13-5-3-4-12(13)6-15(14)16/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyQEJPUIVWTBLUIX-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.17
Rot. Bonds4

About 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 55315505) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID55315505
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCC(C)CSCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C17H20O2S/c1-11(2)9-20-10-14-8-17(18)19-16-7-13-5-3-4-12(13)6-15(14)16/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyQEJPUIVWTBLUIX-UHFFFAOYSA-N
XLogP4.17
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7524796
4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 4827471
4-[(4-methoxyphenyl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 29317962
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27987431
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080
4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 71882763
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111334207
4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 97069657
4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 3700815
4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 942179
4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854258

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 55315505) is 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CC(C)CSCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is QEJPUIVWTBLUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-11(2)9-20-10-14-8-17(18)19-16-7-13-5-3-4-12(13)6-15(14)16/h6-8,11H,3-5,9-10H2,1-2H3.
What are the key properties of 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 288.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 55315505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).