1-methoxy-4-(1-phenylsulfanylhexyl)benzene

C19H24OS — CID 3045433

IUPAC1-methoxy-4-(1-phenylsulfanylhexyl)benzene
SMILESCCCCCC(Sc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H24OS/c1-3-4-6-11-19(21-18-9-7-5-8-10-18)16-12-14-17(20-2)15-13-16/h5,7-10,12-15,19H,3-4,6,11H2,1-2H3
InChIKeyNYMNGKZIFGYQIE-UHFFFAOYSA-N
MW300.47 g/mol
LogP6.11
Rot. Bonds8

About 1-methoxy-4-(1-phenylsulfanylhexyl)benzene

1-methoxy-4-(1-phenylsulfanylhexyl)benzene (PubChem CID 3045433) has the molecular formula C19H24OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-methoxy-4-(1-phenylsulfanylhexyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(1-phenylsulfanylhexyl)benzene
PubChem CID3045433
Molecular FormulaC19H24OS
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Name1-methoxy-4-(1-phenylsulfanylhexyl)benzene
SMILESCCCCCC(Sc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H24OS/c1-3-4-6-11-19(21-18-9-7-5-8-10-18)16-12-14-17(20-2)15-13-16/h5,7-10,12-15,19H,3-4,6,11H2,1-2H3
InChIKeyNYMNGKZIFGYQIE-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 56.11
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-methoxy-4-(1-phenylsulfanylhexyl)benzene?
The IUPAC name of 1-methoxy-4-(1-phenylsulfanylhexyl)benzene (CID 3045433) is 1-methoxy-4-(1-phenylsulfanylhexyl)benzene.
What is the SMILES notation for 1-methoxy-4-(1-phenylsulfanylhexyl)benzene?
The canonical SMILES for 1-methoxy-4-(1-phenylsulfanylhexyl)benzene is CCCCCC(Sc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-(1-phenylsulfanylhexyl)benzene?
The InChIKey is NYMNGKZIFGYQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS/c1-3-4-6-11-19(21-18-9-7-5-8-10-18)16-12-14-17(20-2)15-13-16/h5,7-10,12-15,19H,3-4,6,11H2,1-2H3.
What are the key properties of 1-methoxy-4-(1-phenylsulfanylhexyl)benzene?
1-methoxy-4-(1-phenylsulfanylhexyl)benzene has a molecular weight of 300.47 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(1-phenylsulfanylhexyl)benzene is sourced from PubChem (CID 3045433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).