7-methyl-5-[2-(sulfanylamino)ethyl]octanal

C11H23NOS — CID 139397664

IUPAC7-methyl-5-[2-(sulfanylamino)ethyl]octanal
SMILESCC(C)CC(CCCC=O)CCNS
InChIInChI=1S/C11H23NOS/c1-10(2)9-11(6-7-12-14)5-3-4-8-13/h8,10-12,14H,3-7,9H2,1-2H3
InChIKeyVYMWQIWVSWVWRG-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.84
Rot. Bonds9

About 7-methyl-5-[2-(sulfanylamino)ethyl]octanal

7-methyl-5-[2-(sulfanylamino)ethyl]octanal (PubChem CID 139397664) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 7-methyl-5-[2-(sulfanylamino)ethyl]octanal.

Molecular Properties

Compound Name7-methyl-5-[2-(sulfanylamino)ethyl]octanal
PubChem CID139397664
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name7-methyl-5-[2-(sulfanylamino)ethyl]octanal
SMILESCC(C)CC(CCCC=O)CCNS
InChIInChI=1S/C11H23NOS/c1-10(2)9-11(6-7-12-14)5-3-4-8-13/h8,10-12,14H,3-7,9H2,1-2H3
InChIKeyVYMWQIWVSWVWRG-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-methyl-5-[2-(sulfanylamino)ethyl]octanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7,9-trimethyldecanal
CID 135207816
4,6-dimethylheptanal
CID 57105228
12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
alumane;6-methylheptanal
CID 174999973
18-methylnonadecanal
CID 22123977
magnesium;hydride;5-propyloctanal
CID 173415253
alumane;5-methylheptanal
CID 175597367
methane;12-methyltridecanal
CID 175307429
2-(1-hydroxyethyl)hexanedial
CID 174774075
(3S)-3-methylhexanedial
CID 129384452
5-ethylundecanal
CID 54527856

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[2-(sulfanylamino)ethyl]octanal?
The IUPAC name of 7-methyl-5-[2-(sulfanylamino)ethyl]octanal (CID 139397664) is 7-methyl-5-[2-(sulfanylamino)ethyl]octanal.
What is the SMILES notation for 7-methyl-5-[2-(sulfanylamino)ethyl]octanal?
The canonical SMILES for 7-methyl-5-[2-(sulfanylamino)ethyl]octanal is CC(C)CC(CCCC=O)CCNS.
What is the InChIKey of 7-methyl-5-[2-(sulfanylamino)ethyl]octanal?
The InChIKey is VYMWQIWVSWVWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(2)9-11(6-7-12-14)5-3-4-8-13/h8,10-12,14H,3-7,9H2,1-2H3.
What are the key properties of 7-methyl-5-[2-(sulfanylamino)ethyl]octanal?
7-methyl-5-[2-(sulfanylamino)ethyl]octanal has a molecular weight of 217.38 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[2-(sulfanylamino)ethyl]octanal is sourced from PubChem (CID 139397664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).