2-amino-3-(heptyldisulfanyl)propanal

C10H21NOS2 — CID 134486015

IUPAC2-amino-3-(heptyldisulfanyl)propanal
SMILESCCCCCCCSSCC(N)C=O
InChIInChI=1S/C10H21NOS2/c1-2-3-4-5-6-7-13-14-9-10(11)8-12/h8,10H,2-7,9,11H2,1H3
InChIKeyQDTXIBAXTOODJF-UHFFFAOYSA-N
MW235.42 g/mol
LogP2.86
Rot. Bonds10

About 2-amino-3-(heptyldisulfanyl)propanal

2-amino-3-(heptyldisulfanyl)propanal (PubChem CID 134486015) has the molecular formula C10H21NOS2 and a molecular weight of 235.42 g/mol. Its IUPAC name is 2-amino-3-(heptyldisulfanyl)propanal.

Molecular Properties

Compound Name2-amino-3-(heptyldisulfanyl)propanal
PubChem CID134486015
Molecular FormulaC10H21NOS2
Molecular Weight235.42 g/mol
Exact Mass235.11
IUPAC Name2-amino-3-(heptyldisulfanyl)propanal
SMILESCCCCCCCSSCC(N)C=O
InChIInChI=1S/C10H21NOS2/c1-2-3-4-5-6-7-13-14-9-10(11)8-12/h8,10H,2-7,9,11H2,1H3
InChIKeyQDTXIBAXTOODJF-UHFFFAOYSA-N
XLogP2.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.42
LogP ≤ 52.86
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-(7-methyloctyldisulfanyl)propanal
CID 134486017
2-amino-3-(pentyldisulfanyl)propanoic acid
CID 3298047
2-aminooctanal
CID 54076326
2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal
CID 137414893
(2R)-2-amino-3-methylsulfanylpropanal
CID 56634175
1-hexylsulfanylbutan-2-amine
CID 66228933
4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol
CID 125480420
2-(octyldisulfanyl)ethyl prop-2-enoate
CID 155643744
2-(undecyldisulfanyl)ethyl prop-2-enoate
CID 163198886
1-(hexyltrisulfanyl)octadecane
CID 140815608
11-(decyldisulfanyl)undecan-1-ol
CID 102160714
6-(tetradecyldisulfanyl)hexan-1-ol
CID 172554723

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(heptyldisulfanyl)propanal?
The IUPAC name of 2-amino-3-(heptyldisulfanyl)propanal (CID 134486015) is 2-amino-3-(heptyldisulfanyl)propanal.
What is the SMILES notation for 2-amino-3-(heptyldisulfanyl)propanal?
The canonical SMILES for 2-amino-3-(heptyldisulfanyl)propanal is CCCCCCCSSCC(N)C=O.
What is the InChIKey of 2-amino-3-(heptyldisulfanyl)propanal?
The InChIKey is QDTXIBAXTOODJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS2/c1-2-3-4-5-6-7-13-14-9-10(11)8-12/h8,10H,2-7,9,11H2,1H3.
What are the key properties of 2-amino-3-(heptyldisulfanyl)propanal?
2-amino-3-(heptyldisulfanyl)propanal has a molecular weight of 235.42 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(heptyldisulfanyl)propanal is sourced from PubChem (CID 134486015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).