3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde

C13H20ClN3OS — CID 57221739

IUPAC3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde
SMILESCCCCCC(CC)Sc1nc(N)c(C=O)nc1Cl
InChIInChI=1S/C13H20ClN3OS/c1-3-5-6-7-9(4-2)19-13-11(14)16-10(8-18)12(15)17-13/h8-9H,3-7H2,1-2H3,(H2,15,17)
InChIKeyDTRQKTPDGQVFDK-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.98
Rot. Bonds8

About 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde

3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde (PubChem CID 57221739) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde
PubChem CID57221739
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde
SMILESCCCCCC(CC)Sc1nc(N)c(C=O)nc1Cl
InChIInChI=1S/C13H20ClN3OS/c1-3-5-6-7-9(4-2)19-13-11(14)16-10(8-18)12(15)17-13/h8-9H,3-7H2,1-2H3,(H2,15,17)
InChIKeyDTRQKTPDGQVFDK-UHFFFAOYSA-N
XLogP3.98
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-6-chloropyrazine-2-carbaldehyde
CID 121478493
3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde
CID 57154205
pentadecan-3-ylsulfanylbenzene
CID 22237783
3-octan-3-ylsulfanyloctane
CID 15742914
3-nonan-3-ylsulfanylnonane
CID 54313022
1-(3-chlorothiophen-2-yl)heptan-1-amine
CID 114752614
4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde
CID 80687175
(1R)-1-(2-chloro-3-pyridinyl)hexan-1-amine
CID 171198991
(1S)-1-(2-chloro-3-pyridinyl)hexan-1-amine
CID 171218514
1-(3-chlorothiophen-2-yl)hexan-1-ol
CID 80530393
S-hexadecan-3-yl (2S)-2-aminopropanethioate
CID 57151593
1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
CID 91722472

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde?
The IUPAC name of 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde (CID 57221739) is 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde.
What is the SMILES notation for 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde?
The canonical SMILES for 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde is CCCCCC(CC)Sc1nc(N)c(C=O)nc1Cl.
What is the InChIKey of 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde?
The InChIKey is DTRQKTPDGQVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-3-5-6-7-9(4-2)19-13-11(14)16-10(8-18)12(15)17-13/h8-9H,3-7H2,1-2H3,(H2,15,17).
What are the key properties of 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde?
3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde has a molecular weight of 301.84 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-octan-3-ylsulfanylpyrazine-2-carbaldehyde is sourced from PubChem (CID 57221739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).