methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate

C14H17NO2S — CID 141116473

IUPACmethyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@H]1CCc2c1ccc(NC=S)c2C
InChIInChI=1S/C14H17NO2S/c1-9-11-4-3-10(7-14(16)17-2)12(11)5-6-13(9)15-8-18/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,18)/t10-/m1/s1
InChIKeyCULCLGKMEHPTIY-SNVBAGLBSA-N
MW263.36 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate

methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 141116473) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID141116473
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@H]1CCc2c1ccc(NC=S)c2C
InChIInChI=1S/C14H17NO2S/c1-9-11-4-3-10(7-14(16)17-2)12(11)5-6-13(9)15-8-18/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,18)/t10-/m1/s1
InChIKeyCULCLGKMEHPTIY-SNVBAGLBSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 91016597
methyl 2-(4-bromo-2,3-dihydro-1H-inden-1-yl)acetate
CID 131278593
ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate
CID 68856826
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590848
methyl 2-(5-cyano-6-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 86623628
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
methyl 2-(7-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 91828033
methyl (1R)-1-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 124673429
methyl 3-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]propanoate
CID 43637145
(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl) propanoate
CID 91083386
1-(methoxymethyl)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105458629
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate (CID 141116473) is methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)C[C@H]1CCc2c1ccc(NC=S)c2C.
What is the InChIKey of methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is CULCLGKMEHPTIY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-11-4-3-10(7-14(16)17-2)12(11)5-6-13(9)15-8-18/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,18)/t10-/m1/s1.
What are the key properties of methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate?
methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 263.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 141116473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).