2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine

C23H25NS — CID 71719943

IUPAC2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine
SMILESCc1ccc(C(SCCN)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25NS/c1-18-8-12-21(13-9-18)23(25-17-16-24,20-6-4-3-5-7-20)22-14-10-19(2)11-15-22/h3-15H,16-17,24H2,1-2H3
InChIKeyONDPTBMGAHJQJQ-UHFFFAOYSA-N
MW347.53 g/mol
LogP5.29
Rot. Bonds6

About 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine

2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine (PubChem CID 71719943) has the molecular formula C23H25NS and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine
PubChem CID71719943
Molecular FormulaC23H25NS
Molecular Weight347.53 g/mol
Exact Mass347.17
IUPAC Name2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine
SMILESCc1ccc(C(SCCN)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25NS/c1-18-8-12-21(13-9-18)23(25-17-16-24,20-6-4-3-5-7-20)22-14-10-19(2)11-15-22/h3-15H,16-17,24H2,1-2H3
InChIKeyONDPTBMGAHJQJQ-UHFFFAOYSA-N
XLogP5.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine?
The IUPAC name of 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine (CID 71719943) is 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine.
What is the SMILES notation for 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine?
The canonical SMILES for 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine is Cc1ccc(C(SCCN)(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine?
The InChIKey is ONDPTBMGAHJQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NS/c1-18-8-12-21(13-9-18)23(25-17-16-24,20-6-4-3-5-7-20)22-14-10-19(2)11-15-22/h3-15H,16-17,24H2,1-2H3.
What are the key properties of 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine?
2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine has a molecular weight of 347.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-methylphenyl)-phenylmethyl]sulfanylethanamine is sourced from PubChem (CID 71719943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).