N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine

C9H21NS2 — CID 129121244

IUPACN-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine
SMILESCN(S)CCSCCC(C)(C)C
InChIInChI=1S/C9H21NS2/c1-9(2,3)5-7-12-8-6-10(4)11/h11H,5-8H2,1-4H3
InChIKeyMFGIUHFSMIAAMS-UHFFFAOYSA-N
MW207.41 g/mol
LogP2.93
Rot. Bonds5

About N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine

N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine (PubChem CID 129121244) has the molecular formula C9H21NS2 and a molecular weight of 207.41 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine
PubChem CID129121244
Molecular FormulaC9H21NS2
Molecular Weight207.41 g/mol
Exact Mass207.11
IUPAC NameN-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine
SMILESCN(S)CCSCCC(C)(C)C
InChIInChI=1S/C9H21NS2/c1-9(2,3)5-7-12-8-6-10(4)11/h11H,5-8H2,1-4H3
InChIKeyMFGIUHFSMIAAMS-UHFFFAOYSA-N
XLogP2.93
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine?
The IUPAC name of N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine (CID 129121244) is N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine.
What is the SMILES notation for N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine?
The canonical SMILES for N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine is CN(S)CCSCCC(C)(C)C.
What is the InChIKey of N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine?
The InChIKey is MFGIUHFSMIAAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS2/c1-9(2,3)5-7-12-8-6-10(4)11/h11H,5-8H2,1-4H3.
What are the key properties of N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine?
N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine has a molecular weight of 207.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutylsulfanyl)ethyl]-N-methylthiohydroxylamine is sourced from PubChem (CID 129121244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).