(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate

C16H21NO2S — CID 82179735

IUPAC(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCC1CCC(OC(=O)c2cccc(CC(N)=S)c2)CC1
InChIInChI=1S/C16H21NO2S/c1-11-5-7-14(8-6-11)19-16(18)13-4-2-3-12(9-13)10-15(17)20/h2-4,9,11,14H,5-8,10H2,1H3,(H2,17,20)
InChIKeyYYRYOJVWGNEVSE-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.25
Rot. Bonds4

About (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate

(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate (PubChem CID 82179735) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
PubChem CID82179735
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCC1CCC(OC(=O)c2cccc(CC(N)=S)c2)CC1
InChIInChI=1S/C16H21NO2S/c1-11-5-7-14(8-6-11)19-16(18)13-4-2-3-12(9-13)10-15(17)20/h2-4,9,11,14H,5-8,10H2,1H3,(H2,17,20)
InChIKeyYYRYOJVWGNEVSE-UHFFFAOYSA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.25
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

butyl 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179722
cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179718
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
3-(2-amino-2-sulfanylideneethyl)-N,N-dimethylbenzamide
CID 82179287
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
3-(2-amino-2-sulfanylideneethyl)-N-cyclohexyl-N-methylbenzamide
CID 82179274
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
CID 82179752
2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide
CID 43291208
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate
CID 82830800

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate?
The IUPAC name of (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate (CID 82179735) is (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate.
What is the SMILES notation for (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate?
The canonical SMILES for (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate is CC1CCC(OC(=O)c2cccc(CC(N)=S)c2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate?
The InChIKey is YYRYOJVWGNEVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-11-5-7-14(8-6-11)19-16(18)13-4-2-3-12(9-13)10-15(17)20/h2-4,9,11,14H,5-8,10H2,1H3,(H2,17,20).
What are the key properties of (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate?
(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate has a molecular weight of 291.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate is sourced from PubChem (CID 82179735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).