1-Methyl-4-(2-phenylsulfanylethoxy)benzene

C15H16OS — CID 21280733

IUPAC1-methyl-4-(2-phenylsulfanylethoxy)benzene
SMILESCC1=CC=C(C=C1)OCCSC2=CC=CC=C2
InChIInChI=1S/C15H16OS/c1-13-7-9-14(10-8-13)16-11-12-17-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyBTRVRUXTDLQCCN-UHFFFAOYSA-N
MW244.40 g/mol
LogP4.50
Rot. Bonds5

About 1-Methyl-4-(2-phenylsulfanylethoxy)benzene

1-Methyl-4-(2-phenylsulfanylethoxy)benzene (PubChem CID 21280733) has the molecular formula C15H16OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-methyl-4-(2-phenylsulfanylethoxy)benzene.

Molecular Properties

Compound Name1-Methyl-4-(2-phenylsulfanylethoxy)benzene
PubChem CID21280733
Molecular FormulaC15H16OS
Molecular Weight244.40 g/mol
Exact Mass244.09
IUPAC Name1-methyl-4-(2-phenylsulfanylethoxy)benzene
SMILESCC1=CC=C(C=C1)OCCSC2=CC=CC=C2
InChIInChI=1S/C15H16OS/c1-13-7-9-14(10-8-13)16-11-12-17-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyBTRVRUXTDLQCCN-UHFFFAOYSA-N
XLogP4.50
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity193

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.50
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 1-Methyl-4-(2-phenylsulfanylethoxy)benzene?
The IUPAC name of 1-Methyl-4-(2-phenylsulfanylethoxy)benzene (CID 21280733) is 1-methyl-4-(2-phenylsulfanylethoxy)benzene.
What is the SMILES notation for 1-Methyl-4-(2-phenylsulfanylethoxy)benzene?
The canonical SMILES for 1-Methyl-4-(2-phenylsulfanylethoxy)benzene is CC1=CC=C(C=C1)OCCSC2=CC=CC=C2.
What is the InChIKey of 1-Methyl-4-(2-phenylsulfanylethoxy)benzene?
The InChIKey is BTRVRUXTDLQCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c1-13-7-9-14(10-8-13)16-11-12-17-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3.
What are the key properties of 1-Methyl-4-(2-phenylsulfanylethoxy)benzene?
1-Methyl-4-(2-phenylsulfanylethoxy)benzene has a molecular weight of 244.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methyl-4-(2-phenylsulfanylethoxy)benzene is sourced from PubChem (CID 21280733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).