1-phenylsulfanyl-4-(propoxymethyl)benzene

C16H18OS — CID 23528182

IUPAC1-phenylsulfanyl-4-(propoxymethyl)benzene
SMILESCCCOCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H18OS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKeyHBNHMCBIRPQOQC-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.76
Rot. Bonds6

About 1-phenylsulfanyl-4-(propoxymethyl)benzene

1-phenylsulfanyl-4-(propoxymethyl)benzene (PubChem CID 23528182) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-phenylsulfanyl-4-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-phenylsulfanyl-4-(propoxymethyl)benzene
PubChem CID23528182
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-phenylsulfanyl-4-(propoxymethyl)benzene
SMILESCCCOCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H18OS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKeyHBNHMCBIRPQOQC-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-phenylsulfanyl-4-(propoxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 153014245
1-(methoxymethyl)-4-phenylsulfanylbenzene
CID 174608576
phenyl-[4-(propoxymethyl)phenyl]sulfanium
CID 23528181
1-(butoxymethyl)-4-methylsulfanylbenzene
CID 54189278
ethyl 2-[3-[(4-phenylsulfanylphenyl)methoxy]propylamino]acetate
CID 123964500
butoxymethylbenzene;ethane
CID 145341806
1-(3-methylbutoxymethyl)-4-(propoxymethyl)benzene
CID 118041316
lithium;butoxymethylbenzene;hydride
CID 175482454
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
1-(methylsulfanylmethyl)-4-phenylsulfanylbenzene
CID 143570117
ethanethiol;phenylsulfanylbenzene
CID 174826904

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-4-(propoxymethyl)benzene?
The IUPAC name of 1-phenylsulfanyl-4-(propoxymethyl)benzene (CID 23528182) is 1-phenylsulfanyl-4-(propoxymethyl)benzene.
What is the SMILES notation for 1-phenylsulfanyl-4-(propoxymethyl)benzene?
The canonical SMILES for 1-phenylsulfanyl-4-(propoxymethyl)benzene is CCCOCc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-phenylsulfanyl-4-(propoxymethyl)benzene?
The InChIKey is HBNHMCBIRPQOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3.
What are the key properties of 1-phenylsulfanyl-4-(propoxymethyl)benzene?
1-phenylsulfanyl-4-(propoxymethyl)benzene has a molecular weight of 258.39 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-4-(propoxymethyl)benzene is sourced from PubChem (CID 23528182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).