S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate

C17H17NO2S — CID 58762574

IUPACS-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate
SMILESCOc1ccc2c(c1)[C@@H](CC(=O)Sc1ccccn1)CC2
InChIInChI=1S/C17H17NO2S/c1-20-14-8-7-12-5-6-13(15(12)11-14)10-17(19)21-16-4-2-3-9-18-16/h2-4,7-9,11,13H,5-6,10H2,1H3/t13-/m1/s1
InChIKeyBNUFXFKSGVCOKJ-CYBMUJFWSA-N
MW299.39 g/mol
LogP3.83
Rot. Bonds4

About S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate

S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate (PubChem CID 58762574) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate.

Molecular Properties

Compound NameS-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate
PubChem CID58762574
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC NameS-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate
SMILESCOc1ccc2c(c1)[C@@H](CC(=O)Sc1ccccn1)CC2
InChIInChI=1S/C17H17NO2S/c1-20-14-8-7-12-5-6-13(15(12)11-14)10-17(19)21-16-4-2-3-9-18-16/h2-4,7-9,11,13H,5-6,10H2,1H3/t13-/m1/s1
InChIKeyBNUFXFKSGVCOKJ-CYBMUJFWSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 82079561
N-[2-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpropanamide
CID 54317020
N-[2-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl]-2-oxopropanamide
CID 142703369
2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanamine
CID 10900371
6-methoxy-2-pyridin-2-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64647734
2,2,2-trifluoro-N-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]acetamide
CID 11076588
1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 66680335
1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 23044238
2-[6-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 167714702
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylazanium chloride
CID 175673500
2-[(1-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)sulfanyl]acetamide
CID 114231486

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate?
The IUPAC name of S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate (CID 58762574) is S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate.
What is the SMILES notation for S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate?
The canonical SMILES for S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate is COc1ccc2c(c1)[C@@H](CC(=O)Sc1ccccn1)CC2.
What is the InChIKey of S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate?
The InChIKey is BNUFXFKSGVCOKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-20-14-8-7-12-5-6-13(15(12)11-14)10-17(19)21-16-4-2-3-9-18-16/h2-4,7-9,11,13H,5-6,10H2,1H3/t13-/m1/s1.
What are the key properties of S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate?
S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate has a molecular weight of 299.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate is sourced from PubChem (CID 58762574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).