cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate

C14H17NO2S — CID 82179718

IUPACcyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate
SMILESNC(=S)Cc1ccc(C(=O)OC2CCCC2)cc1
InChIInChI=1S/C14H17NO2S/c15-13(18)9-10-5-7-11(8-6-10)14(16)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H2,15,18)
InChIKeyNQQTUICTLWNKFX-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.61
Rot. Bonds4

About cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate

cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate (PubChem CID 82179718) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate.

Molecular Properties

Compound Namecyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate
PubChem CID82179718
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namecyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate
SMILESNC(=S)Cc1ccc(C(=O)OC2CCCC2)cc1
InChIInChI=1S/C14H17NO2S/c15-13(18)9-10-5-7-11(8-6-10)14(16)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H2,15,18)
InChIKeyNQQTUICTLWNKFX-UHFFFAOYSA-N
XLogP2.61
TPSA52.32 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 ≤ 52.61
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

cyclobutyl 4-(aminomethyl)benzoate
CID 62217403
cyclopentyl 4-(cyanomethyl)benzoate
CID 82179698
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
cyclopentyl 4-fluorobenzoate
CID 579482
(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179735
cyclohexyl 4-[(2-phenylacetyl)amino]benzoate
CID 682571
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702
cyclohexyl 4-[(2-aminoacetyl)amino]benzoate
CID 110459441
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
cyclopentyl 2-[4-(aminomethyl)phenyl]acetate
CID 174631265
cyclohexyl 4-(2H-tetrazol-5-yl)benzoate
CID 23540992
(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
CID 114341431

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The IUPAC name of cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate (CID 82179718) is cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate.
What is the SMILES notation for cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The canonical SMILES for cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate is NC(=S)Cc1ccc(C(=O)OC2CCCC2)cc1.
What is the InChIKey of cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The InChIKey is NQQTUICTLWNKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c15-13(18)9-10-5-7-11(8-6-10)14(16)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H2,15,18).
What are the key properties of cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate has a molecular weight of 263.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate is sourced from PubChem (CID 82179718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).