[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone

C17H23NOS — CID 96537644

IUPAC[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCC(C)[C@H]1CCN(C(=O)[C@@H]2SCCc3ccccc32)C1
InChIInChI=1S/C17H23NOS/c1-12(2)14-7-9-18(11-14)17(19)16-15-6-4-3-5-13(15)8-10-20-16/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyNFIQJVPDWVDDDO-GOEBONIOSA-N
MW289.44 g/mol
LogP3.52
Rot. Bonds2

About [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone

[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone (PubChem CID 96537644) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
PubChem CID96537644
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCC(C)[C@H]1CCN(C(=O)[C@@H]2SCCc3ccccc32)C1
InChIInChI=1S/C17H23NOS/c1-12(2)14-7-9-18(11-14)17(19)16-15-6-4-3-5-13(15)8-10-20-16/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyNFIQJVPDWVDDDO-GOEBONIOSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone (CID 96537644) is [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone is CC(C)[C@H]1CCN(C(=O)[C@@H]2SCCc3ccccc32)C1.
What is the InChIKey of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is NFIQJVPDWVDDDO-GOEBONIOSA-N. The full InChI is InChI=1S/C17H23NOS/c1-12(2)14-7-9-18(11-14)17(19)16-15-6-4-3-5-13(15)8-10-20-16/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone?
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 289.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 96537644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).