N-(benzylsulfanylmethyl)-N-ethylethanamine

C12H19NS — CID 10262514

IUPACN-(benzylsulfanylmethyl)-N-ethylethanamine
SMILESCCN(CC)CSCc1ccccc1
InChIInChI=1S/C12H19NS/c1-3-13(4-2)11-14-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyXPYULUGUWRSRCU-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.22
Rot. Bonds6

About N-(benzylsulfanylmethyl)-N-ethylethanamine

N-(benzylsulfanylmethyl)-N-ethylethanamine (PubChem CID 10262514) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-(benzylsulfanylmethyl)-N-ethylethanamine.

Molecular Properties

Compound NameN-(benzylsulfanylmethyl)-N-ethylethanamine
PubChem CID10262514
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-(benzylsulfanylmethyl)-N-ethylethanamine
SMILESCCN(CC)CSCc1ccccc1
InChIInChI=1S/C12H19NS/c1-3-13(4-2)11-14-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyXPYULUGUWRSRCU-UHFFFAOYSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzylsulfanylmethyl)-N-ethylethanamine?
The IUPAC name of N-(benzylsulfanylmethyl)-N-ethylethanamine (CID 10262514) is N-(benzylsulfanylmethyl)-N-ethylethanamine.
What is the SMILES notation for N-(benzylsulfanylmethyl)-N-ethylethanamine?
The canonical SMILES for N-(benzylsulfanylmethyl)-N-ethylethanamine is CCN(CC)CSCc1ccccc1.
What is the InChIKey of N-(benzylsulfanylmethyl)-N-ethylethanamine?
The InChIKey is XPYULUGUWRSRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-13(4-2)11-14-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of N-(benzylsulfanylmethyl)-N-ethylethanamine?
N-(benzylsulfanylmethyl)-N-ethylethanamine has a molecular weight of 209.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfanylmethyl)-N-ethylethanamine is sourced from PubChem (CID 10262514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).