[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone

C16H21NO2S2 — CID 129378060

IUPAC[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone
SMILESC[C@@H]1[C@H](C)[S@@](=O)CCN1C(=O)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C16H21NO2S2/c1-11-12(2)21(19)10-8-17(11)16(18)15-14-6-4-3-5-13(14)7-9-20-15/h3-6,11-12,15H,7-10H2,1-2H3/t11-,12+,15-,21+/m1/s1
InChIKeyCLDODWKJFHCFIV-QISBPIMXSA-N
MW323.48 g/mol
LogP2.38
Rot. Bonds1

About [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone

[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone (PubChem CID 129378060) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone
PubChem CID129378060
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone
SMILESC[C@@H]1[C@H](C)[S@@](=O)CCN1C(=O)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C16H21NO2S2/c1-11-12(2)21(19)10-8-17(11)16(18)15-14-6-4-3-5-13(14)7-9-20-15/h3-6,11-12,15H,7-10H2,1-2H3/t11-,12+,15-,21+/m1/s1
InChIKeyCLDODWKJFHCFIV-QISBPIMXSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
CID 119166407
[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120819085
3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561335
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120809033
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 96537644
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996029
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone;hydrochloride
CID 120745130
N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 75398710
2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid
CID 125153005

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone (CID 129378060) is [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone is C[C@@H]1[C@H](C)[S@@](=O)CCN1C(=O)[C@@H]1SCCc2ccccc21.
What is the InChIKey of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is CLDODWKJFHCFIV-QISBPIMXSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-11-12(2)21(19)10-8-17(11)16(18)15-14-6-4-3-5-13(14)7-9-20-15/h3-6,11-12,15H,7-10H2,1-2H3/t11-,12+,15-,21+/m1/s1.
What are the key properties of [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone?
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 323.48 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 129378060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).