3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine

C17H21NS — CID 39371168

IUPAC3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine
SMILESCc1ccc(C)c(-c2ccc(SCCCN)cc2)c1
InChIInChI=1S/C17H21NS/c1-13-4-5-14(2)17(12-13)15-6-8-16(9-7-15)19-11-3-10-18/h4-9,12H,3,10-11,18H2,1-2H3
InChIKeyHFWPBRFWAFDGDJ-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.41
Rot. Bonds5

About 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine

3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine (PubChem CID 39371168) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine
PubChem CID39371168
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine
SMILESCc1ccc(C)c(-c2ccc(SCCCN)cc2)c1
InChIInChI=1S/C17H21NS/c1-13-4-5-14(2)17(12-13)15-6-8-16(9-7-15)19-11-3-10-18/h4-9,12H,3,10-11,18H2,1-2H3
InChIKeyHFWPBRFWAFDGDJ-UHFFFAOYSA-N
XLogP4.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
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 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine (CID 39371168) is 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine is Cc1ccc(C)c(-c2ccc(SCCCN)cc2)c1.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine?
The InChIKey is HFWPBRFWAFDGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-13-4-5-14(2)17(12-13)15-6-8-16(9-7-15)19-11-3-10-18/h4-9,12H,3,10-11,18H2,1-2H3.
What are the key properties of 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine?
3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 39371168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).