1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol

C12H18O2S — CID 115900486

IUPAC1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol
SMILESCCC(O)c1ccc(OCCSC)cc1
InChIInChI=1S/C12H18O2S/c1-3-12(13)10-4-6-11(7-5-10)14-8-9-15-2/h4-7,12-13H,3,8-9H2,1-2H3
InChIKeyDQKLMXMYFIRNCV-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.87
Rot. Bonds6

About 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol

1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol (PubChem CID 115900486) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol
PubChem CID115900486
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol
SMILESCCC(O)c1ccc(OCCSC)cc1
InChIInChI=1S/C12H18O2S/c1-3-12(13)10-4-6-11(7-5-10)14-8-9-15-2/h4-7,12-13H,3,8-9H2,1-2H3
InChIKeyDQKLMXMYFIRNCV-UHFFFAOYSA-N
XLogP2.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol 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

(1R)-1-[4-(2-phenylsulfanylethoxy)phenyl]propan-1-ol
CID 79222984
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
(1R)-1-[4-(3-phenoxypropoxy)phenyl]propan-1-ol
CID 63365592
6-[4-[(1R)-1-hydroxypropyl]phenoxy]hexan-1-ol
CID 107704156
1-(4-ethoxyphenyl)-4-methylsulfanylbutan-1-ol
CID 103089990
1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-ol
CID 61071633
3-[4-[(1S)-1-hydroxypropyl]phenoxy]propanamide
CID 78932628
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
(1S)-1-[4-(ethoxymethoxy)phenyl]propan-1-ol
CID 79005366
(1R)-1-[4-[2-(3-methylbutoxy)ethoxy]phenyl]propan-1-ol
CID 78934322

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol?
The IUPAC name of 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol (CID 115900486) is 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol.
What is the SMILES notation for 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol?
The canonical SMILES for 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol is CCC(O)c1ccc(OCCSC)cc1.
What is the InChIKey of 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol?
The InChIKey is DQKLMXMYFIRNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-3-12(13)10-4-6-11(7-5-10)14-8-9-15-2/h4-7,12-13H,3,8-9H2,1-2H3.
What are the key properties of 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol?
1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol has a molecular weight of 226.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 115900486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).