methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate

C15H18O2S — CID 77075122

IUPACmethyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1ccc2c(c1)CCC2
InChIInChI=1S/C15H18O2S/c1-11(15(16)17-2)8-9-18-14-7-6-12-4-3-5-13(12)10-14/h6-8,10H,3-5,9H2,1-2H3
InChIKeyGJHNJVBKEMUAPC-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate

methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate (PubChem CID 77075122) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate
PubChem CID77075122
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Namemethyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1ccc2c(c1)CCC2
InChIInChI=1S/C15H18O2S/c1-11(15(16)17-2)8-9-18-14-7-6-12-4-3-5-13(12)10-14/h6-8,10H,3-5,9H2,1-2H3
InChIKeyGJHNJVBKEMUAPC-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methoxy-N-methylacetamide
CID 60656256
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethylacetamide
CID 60652446
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
CID 60730756
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 29371198
(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfanyl)propan-2-ol
CID 106933303
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933570
N-butan-2-yl-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 60652410
ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate
CID 63034861
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877240

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate (CID 77075122) is methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate is COC(=O)C(C)=CCSc1ccc2c(c1)CCC2.
What is the InChIKey of methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate?
The InChIKey is GJHNJVBKEMUAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-11(15(16)17-2)8-9-18-14-7-6-12-4-3-5-13(12)10-14/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate?
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate has a molecular weight of 262.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate is sourced from PubChem (CID 77075122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).