2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine

C22H23NS2 — CID 57326577

IUPAC2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine
SMILESCSc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H23NS2/c1-24-21-14-8-13-20(17-21)22(25-16-15-23,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17H,15-16,23H2,1H3
InChIKeyDWSIPCNOFQEYRR-UHFFFAOYSA-N
MW365.57 g/mol
LogP5.39
Rot. Bonds7

About 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine

2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine (PubChem CID 57326577) has the molecular formula C22H23NS2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine
PubChem CID57326577
Molecular FormulaC22H23NS2
Molecular Weight365.57 g/mol
Exact Mass365.13
IUPAC Name2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine
SMILESCSc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H23NS2/c1-24-21-14-8-13-20(17-21)22(25-16-15-23,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17H,15-16,23H2,1H3
InChIKeyDWSIPCNOFQEYRR-UHFFFAOYSA-N
XLogP5.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine?
The IUPAC name of 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine (CID 57326577) is 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine.
What is the SMILES notation for 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine?
The canonical SMILES for 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine is CSc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine?
The InChIKey is DWSIPCNOFQEYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NS2/c1-24-21-14-8-13-20(17-21)22(25-16-15-23,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17H,15-16,23H2,1H3.
What are the key properties of 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine?
2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine has a molecular weight of 365.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine is sourced from PubChem (CID 57326577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).