1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol

C15H23NO2S — CID 104584219

IUPAC1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2NC(C)CS(C)=O
InChIInChI=1S/C15H23NO2S/c1-9-5-6-13(17)15-12(7-10(2)14(9)15)16-11(3)8-19(4)18/h5-6,10-12,16-17H,7-8H2,1-4H3
InChIKeyQTTGRBBWTCXBNZ-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.61
Rot. Bonds4

About 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol

1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol (PubChem CID 104584219) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol
PubChem CID104584219
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2NC(C)CS(C)=O
InChIInChI=1S/C15H23NO2S/c1-9-5-6-13(17)15-12(7-10(2)14(9)15)16-11(3)8-19(4)18/h5-6,10-12,16-17H,7-8H2,1-4H3
InChIKeyQTTGRBBWTCXBNZ-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol (CID 104584219) is 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol is Cc1ccc(O)c2c1C(C)CC2NC(C)CS(C)=O.
What is the InChIKey of 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol?
The InChIKey is QTTGRBBWTCXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-9-5-6-13(17)15-12(7-10(2)14(9)15)16-11(3)8-19(4)18/h5-6,10-12,16-17H,7-8H2,1-4H3.
What are the key properties of 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol?
1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol has a molecular weight of 281.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-(1-methylsulfinylpropan-2-ylamino)-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 104584219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).