2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine

C10H23NS — CID 129118346

IUPAC2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine
SMILESCN(C)CCSCCC(C)(C)C
InChIInChI=1S/C10H23NS/c1-10(2,3)6-8-12-9-7-11(4)5/h6-9H2,1-5H3
InChIKeyMGPQNCDIKWUOSH-UHFFFAOYSA-N
MW189.37 g/mol
LogP2.72
Rot. Bonds5

About 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine

2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine (PubChem CID 129118346) has the molecular formula C10H23NS and a molecular weight of 189.37 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine
PubChem CID129118346
Molecular FormulaC10H23NS
Molecular Weight189.37 g/mol
Exact Mass189.16
IUPAC Name2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine
SMILESCN(C)CCSCCC(C)(C)C
InChIInChI=1S/C10H23NS/c1-10(2,3)6-8-12-9-7-11(4)5/h6-9H2,1-5H3
InChIKeyMGPQNCDIKWUOSH-UHFFFAOYSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine?
The IUPAC name of 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine (CID 129118346) is 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine is CN(C)CCSCCC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine?
The InChIKey is MGPQNCDIKWUOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NS/c1-10(2,3)6-8-12-9-7-11(4)5/h6-9H2,1-5H3.
What are the key properties of 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine?
2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine has a molecular weight of 189.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfanyl)-N,N-dimethylethanamine is sourced from PubChem (CID 129118346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).