1-methyl-4-(3-phenoxypropylsulfanyl)benzene

C16H18OS — CID 101473758

IUPAC1-methyl-4-(3-phenoxypropylsulfanyl)benzene
SMILESCc1ccc(SCCCOc2ccccc2)cc1
InChIInChI=1S/C16H18OS/c1-14-8-10-16(11-9-14)18-13-5-12-17-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3
InChIKeyRUEQWNXLSNTQIS-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.56
Rot. Bonds6

About 1-methyl-4-(3-phenoxypropylsulfanyl)benzene

1-methyl-4-(3-phenoxypropylsulfanyl)benzene (PubChem CID 101473758) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-methyl-4-(3-phenoxypropylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-phenoxypropylsulfanyl)benzene
PubChem CID101473758
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-methyl-4-(3-phenoxypropylsulfanyl)benzene
SMILESCc1ccc(SCCCOc2ccccc2)cc1
InChIInChI=1S/C16H18OS/c1-14-8-10-16(11-9-14)18-13-5-12-17-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3
InChIKeyRUEQWNXLSNTQIS-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(3-phenoxypropylsulfanyl)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

1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride
CID 18793106
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene
CID 166624727
1-(6-chlorohexylsulfanyl)-4-methylbenzene
CID 63499124
cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
CID 94780031
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenoxypropylsulfanyl)benzene?
The IUPAC name of 1-methyl-4-(3-phenoxypropylsulfanyl)benzene (CID 101473758) is 1-methyl-4-(3-phenoxypropylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-4-(3-phenoxypropylsulfanyl)benzene?
The canonical SMILES for 1-methyl-4-(3-phenoxypropylsulfanyl)benzene is Cc1ccc(SCCCOc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-(3-phenoxypropylsulfanyl)benzene?
The InChIKey is RUEQWNXLSNTQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-14-8-10-16(11-9-14)18-13-5-12-17-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3.
What are the key properties of 1-methyl-4-(3-phenoxypropylsulfanyl)benzene?
1-methyl-4-(3-phenoxypropylsulfanyl)benzene has a molecular weight of 258.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenoxypropylsulfanyl)benzene is sourced from PubChem (CID 101473758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).