2-benzylsulfanyl-N,N-dimethylethanamine

C11H17NS — CID 12587537

IUPAC2-benzylsulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSCc1ccccc1
InChIInChI=1S/C11H17NS/c1-12(2)8-9-13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyUEHVHQWGYQXHJM-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.48
Rot. Bonds5

About 2-benzylsulfanyl-N,N-dimethylethanamine

2-benzylsulfanyl-N,N-dimethylethanamine (PubChem CID 12587537) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-benzylsulfanyl-N,N-dimethylethanamine
PubChem CID12587537
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-benzylsulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSCc1ccccc1
InChIInChI=1S/C11H17NS/c1-12(2)8-9-13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyUEHVHQWGYQXHJM-UHFFFAOYSA-N
XLogP2.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.48
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-benzylsulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-benzylsulfanyl-N,N-dimethylethanamine (CID 12587537) is 2-benzylsulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-benzylsulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-benzylsulfanyl-N,N-dimethylethanamine is CN(C)CCSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N,N-dimethylethanamine?
The InChIKey is UEHVHQWGYQXHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-12(2)8-9-13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-N,N-dimethylethanamine?
2-benzylsulfanyl-N,N-dimethylethanamine has a molecular weight of 195.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 12587537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).