2-amino-3-(7-methyloctyldisulfanyl)propanal

C12H25NOS2 — CID 134486017

IUPAC2-amino-3-(7-methyloctyldisulfanyl)propanal
SMILESCC(C)CCCCCCSSCC(N)C=O
InChIInChI=1S/C12H25NOS2/c1-11(2)7-5-3-4-6-8-15-16-10-12(13)9-14/h9,11-12H,3-8,10,13H2,1-2H3
InChIKeyAWFJQQNPZMTISE-UHFFFAOYSA-N
MW263.47 g/mol
LogP3.50
Rot. Bonds11

About 2-amino-3-(7-methyloctyldisulfanyl)propanal

2-amino-3-(7-methyloctyldisulfanyl)propanal (PubChem CID 134486017) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is 2-amino-3-(7-methyloctyldisulfanyl)propanal.

Molecular Properties

Compound Name2-amino-3-(7-methyloctyldisulfanyl)propanal
PubChem CID134486017
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC Name2-amino-3-(7-methyloctyldisulfanyl)propanal
SMILESCC(C)CCCCCCSSCC(N)C=O
InChIInChI=1S/C12H25NOS2/c1-11(2)7-5-3-4-6-8-15-16-10-12(13)9-14/h9,11-12H,3-8,10,13H2,1-2H3
InChIKeyAWFJQQNPZMTISE-UHFFFAOYSA-N
XLogP3.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(heptyldisulfanyl)propanal
CID 134486015
2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal
CID 137414893
(2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one
CID 59253371
16-methyl-2-propan-2-ylheptadecanal
CID 19810327
2,9-dimethyldecanal
CID 21437669
(2R)-2-amino-3-methylsulfanylpropanal
CID 56634175
2,34-dimethylpentatriacontan-18-amine
CID 141007495
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide
CID 123584235
2-aminooctanal
CID 54076326
17-methyloctadecane-1,1-diamine
CID 154316058

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-methyloctyldisulfanyl)propanal?
The IUPAC name of 2-amino-3-(7-methyloctyldisulfanyl)propanal (CID 134486017) is 2-amino-3-(7-methyloctyldisulfanyl)propanal.
What is the SMILES notation for 2-amino-3-(7-methyloctyldisulfanyl)propanal?
The canonical SMILES for 2-amino-3-(7-methyloctyldisulfanyl)propanal is CC(C)CCCCCCSSCC(N)C=O.
What is the InChIKey of 2-amino-3-(7-methyloctyldisulfanyl)propanal?
The InChIKey is AWFJQQNPZMTISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS2/c1-11(2)7-5-3-4-6-8-15-16-10-12(13)9-14/h9,11-12H,3-8,10,13H2,1-2H3.
What are the key properties of 2-amino-3-(7-methyloctyldisulfanyl)propanal?
2-amino-3-(7-methyloctyldisulfanyl)propanal has a molecular weight of 263.47 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-methyloctyldisulfanyl)propanal is sourced from PubChem (CID 134486017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).