decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate

C14H27NO3S — CID 87394598

IUPACdecan-2-yl 4-aminooxy-2-sulfanylidenebutanoate
SMILESCCCCCCCCC(C)OC(=O)C(=S)CCON
InChIInChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-9-12(2)18-14(16)13(19)10-11-17-15/h12H,3-11,15H2,1-2H3
InChIKeyNXBWXEGDXWXCLM-UHFFFAOYSA-N
MW289.44 g/mol
LogP3.32
Rot. Bonds12

About decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate

decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate (PubChem CID 87394598) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate.

Molecular Properties

Compound Namedecan-2-yl 4-aminooxy-2-sulfanylidenebutanoate
PubChem CID87394598
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Namedecan-2-yl 4-aminooxy-2-sulfanylidenebutanoate
SMILESCCCCCCCCC(C)OC(=O)C(=S)CCON
InChIInChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-9-12(2)18-14(16)13(19)10-11-17-15/h12H,3-11,15H2,1-2H3
InChIKeyNXBWXEGDXWXCLM-UHFFFAOYSA-N
XLogP3.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
CID 127255524
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
decan-2-yl 2-hydroxypropanoate
CID 118918104

Frequently Asked Questions

What is the IUPAC name of decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate?
The IUPAC name of decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate (CID 87394598) is decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate.
What is the SMILES notation for decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate?
The canonical SMILES for decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate is CCCCCCCCC(C)OC(=O)C(=S)CCON.
What is the InChIKey of decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate?
The InChIKey is NXBWXEGDXWXCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-9-12(2)18-14(16)13(19)10-11-17-15/h12H,3-11,15H2,1-2H3.
What are the key properties of decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate?
decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate has a molecular weight of 289.44 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl 4-aminooxy-2-sulfanylidenebutanoate is sourced from PubChem (CID 87394598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).