2-benzylsulfanyl-N,N-diethylethanamine

C13H21NS — CID 13182735

IUPAC2-benzylsulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSCc1ccccc1
InChIInChI=1S/C13H21NS/c1-3-14(4-2)10-11-15-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeySROIFVSBKDXAKR-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.26
Rot. Bonds7

About 2-benzylsulfanyl-N,N-diethylethanamine

2-benzylsulfanyl-N,N-diethylethanamine (PubChem CID 13182735) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-benzylsulfanyl-N,N-diethylethanamine
PubChem CID13182735
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name2-benzylsulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSCc1ccccc1
InChIInChI=1S/C13H21NS/c1-3-14(4-2)10-11-15-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeySROIFVSBKDXAKR-UHFFFAOYSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.26
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-diethylethanamine?
The IUPAC name of 2-benzylsulfanyl-N,N-diethylethanamine (CID 13182735) is 2-benzylsulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-benzylsulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-benzylsulfanyl-N,N-diethylethanamine is CCN(CC)CCSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N,N-diethylethanamine?
The InChIKey is SROIFVSBKDXAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-3-14(4-2)10-11-15-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-N,N-diethylethanamine?
2-benzylsulfanyl-N,N-diethylethanamine has a molecular weight of 223.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 13182735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).