3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate

C14H19NO2S — CID 82179783

IUPAC3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccccc1CC(N)=S
InChIInChI=1S/C14H19NO2S/c1-10(2)7-8-17-14(16)12-6-4-3-5-11(12)9-13(15)18/h3-6,10H,7-9H2,1-2H3,(H2,15,18)
InChIKeyJQTUNDVSABGYFR-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.72
Rot. Bonds6

About 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate

3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate (PubChem CID 82179783) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate.

Molecular Properties

Compound Name3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate
PubChem CID82179783
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccccc1CC(N)=S
InChIInChI=1S/C14H19NO2S/c1-10(2)7-8-17-14(16)12-6-4-3-5-11(12)9-13(15)18/h3-6,10H,7-9H2,1-2H3,(H2,15,18)
InChIKeyJQTUNDVSABGYFR-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.72
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

2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
3-methylbutyl 2-(1,2-diaminoethyl)benzoate
CID 175603217
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid
CID 175119361
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate?
The IUPAC name of 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate (CID 82179783) is 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate.
What is the SMILES notation for 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate?
The canonical SMILES for 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate is CC(C)CCOC(=O)c1ccccc1CC(N)=S.
What is the InChIKey of 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate?
The InChIKey is JQTUNDVSABGYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10(2)7-8-17-14(16)12-6-4-3-5-11(12)9-13(15)18/h3-6,10H,7-9H2,1-2H3,(H2,15,18).
What are the key properties of 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate?
3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate has a molecular weight of 265.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate is sourced from PubChem (CID 82179783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).