methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate

C15H19NO2S — CID 174969280

IUPACmethyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)(C(N)=S)C2CCC2)c1
InChIInChI=1S/C15H19NO2S/c1-15(14(16)19,11-6-4-7-11)12-8-3-5-10(9-12)13(17)18-2/h3,5,8-9,11H,4,6-7H2,1-2H3,(H2,16,19)
InChIKeyYEGSUNDEQMJPGY-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.82
Rot. Bonds4

About methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate

methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate (PubChem CID 174969280) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate
PubChem CID174969280
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Namemethyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)(C(N)=S)C2CCC2)c1
InChIInChI=1S/C15H19NO2S/c1-15(14(16)19,11-6-4-7-11)12-8-3-5-10(9-12)13(17)18-2/h3,5,8-9,11H,4,6-7H2,1-2H3,(H2,16,19)
InChIKeyYEGSUNDEQMJPGY-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.82
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

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CID 70265363
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CID 105493090
CID 159558349
CID 159558349
methyl 3-methoxycarbothioylbenzoate
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methyl 2-cyclopropyl-2-phenylpropanoate
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methyl 3-(2-methyl-2-phenylpropanoyl)benzoate
CID 101188691
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 3-[2-(aminomethyl)cyclohexyl]oxybenzoate
CID 117053616
methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate
CID 68845647
tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate
CID 144850166
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate?
The IUPAC name of methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate (CID 174969280) is methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate.
What is the SMILES notation for methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate?
The canonical SMILES for methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate is COC(=O)c1cccc(C(C)(C(N)=S)C2CCC2)c1.
What is the InChIKey of methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate?
The InChIKey is YEGSUNDEQMJPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-15(14(16)19,11-6-4-7-11)12-8-3-5-10(9-12)13(17)18-2/h3,5,8-9,11H,4,6-7H2,1-2H3,(H2,16,19).
What are the key properties of methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate?
methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate has a molecular weight of 277.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate is sourced from PubChem (CID 174969280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).