1-methylsulfanyloctan-2-amine

C9H21NS — CID 62693396

IUPAC1-methylsulfanyloctan-2-amine
SMILESCCCCCCC(N)CSC
InChIInChI=1S/C9H21NS/c1-3-4-5-6-7-9(10)8-11-2/h9H,3-8,10H2,1-2H3
InChIKeyVXWHXZIKWBKDDQ-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.65
Rot. Bonds7

About 1-methylsulfanyloctan-2-amine

1-methylsulfanyloctan-2-amine (PubChem CID 62693396) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 1-methylsulfanyloctan-2-amine.

Molecular Properties

Compound Name1-methylsulfanyloctan-2-amine
PubChem CID62693396
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name1-methylsulfanyloctan-2-amine
SMILESCCCCCCC(N)CSC
InChIInChI=1S/C9H21NS/c1-3-4-5-6-7-9(10)8-11-2/h9H,3-8,10H2,1-2H3
InChIKeyVXWHXZIKWBKDDQ-UHFFFAOYSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methylsulfanyloctan-2-amine 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

(2R)-1-methylsulfanylpentan-2-amine
CID 94552222
1-propan-2-ylsulfanyldodecan-2-amine
CID 65131587
1-methylsulfanyltridecan-3-amine
CID 105138240
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
1-propylsulfanylundecan-2-amine
CID 65129364
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
(4R)-tridecan-4-amine
CID 150614684
tridecan-3-amine
CID 19435959
icosane-5,10,16-triamine
CID 88870264
decan-4-amine;hydrochloride
CID 87728109

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyloctan-2-amine?
The IUPAC name of 1-methylsulfanyloctan-2-amine (CID 62693396) is 1-methylsulfanyloctan-2-amine.
What is the SMILES notation for 1-methylsulfanyloctan-2-amine?
The canonical SMILES for 1-methylsulfanyloctan-2-amine is CCCCCCC(N)CSC.
What is the InChIKey of 1-methylsulfanyloctan-2-amine?
The InChIKey is VXWHXZIKWBKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-3-4-5-6-7-9(10)8-11-2/h9H,3-8,10H2,1-2H3.
What are the key properties of 1-methylsulfanyloctan-2-amine?
1-methylsulfanyloctan-2-amine has a molecular weight of 175.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyloctan-2-amine is sourced from PubChem (CID 62693396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).