1-methoxy-4-(1-phenylsulfanylpropyl)benzene

C16H18OS — CID 3045429

IUPAC1-methoxy-4-(1-phenylsulfanylpropyl)benzene
SMILESCCC(Sc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C16H18OS/c1-3-16(18-15-7-5-4-6-8-15)13-9-11-14(17-2)12-10-13/h4-12,16H,3H2,1-2H3
InChIKeyVAOHUBSIMCYUFT-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.94
Rot. Bonds5

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

1-methoxy-4-(1-phenylsulfanylpropyl)benzene (PubChem CID 3045429) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-methoxy-4-(1-phenylsulfanylpropyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(1-phenylsulfanylpropyl)benzene
PubChem CID3045429
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-methoxy-4-(1-phenylsulfanylpropyl)benzene
SMILESCCC(Sc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C16H18OS/c1-3-16(18-15-7-5-4-6-8-15)13-9-11-14(17-2)12-10-13/h4-12,16H,3H2,1-2H3
InChIKeyVAOHUBSIMCYUFT-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(1-phenylsulfanylpropyl)benzene?
The IUPAC name of 1-methoxy-4-(1-phenylsulfanylpropyl)benzene (CID 3045429) is 1-methoxy-4-(1-phenylsulfanylpropyl)benzene.
What is the SMILES notation for 1-methoxy-4-(1-phenylsulfanylpropyl)benzene?
The canonical SMILES for 1-methoxy-4-(1-phenylsulfanylpropyl)benzene is CCC(Sc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-(1-phenylsulfanylpropyl)benzene?
The InChIKey is VAOHUBSIMCYUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-3-16(18-15-7-5-4-6-8-15)13-9-11-14(17-2)12-10-13/h4-12,16H,3H2,1-2H3.
What are the key properties of 1-methoxy-4-(1-phenylsulfanylpropyl)benzene?
1-methoxy-4-(1-phenylsulfanylpropyl)benzene has a molecular weight of 258.39 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(1-phenylsulfanylpropyl)benzene is sourced from PubChem (CID 3045429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).