3-[3-(thiolan-3-yl)phenoxy]propan-1-ol

C13H18O2S — CID 115042726

IUPAC3-[3-(thiolan-3-yl)phenoxy]propan-1-ol
SMILESOCCCOc1cccc(C2CCSC2)c1
InChIInChI=1S/C13H18O2S/c14-6-2-7-15-13-4-1-3-11(9-13)12-5-8-16-10-12/h1,3-4,9,12,14H,2,5-8,10H2
InChIKeyTVYYZMWGUDQNPV-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.67
Rot. Bonds5

About 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol

3-[3-(thiolan-3-yl)phenoxy]propan-1-ol (PubChem CID 115042726) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3-(thiolan-3-yl)phenoxy]propan-1-ol
PubChem CID115042726
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-[3-(thiolan-3-yl)phenoxy]propan-1-ol
SMILESOCCCOc1cccc(C2CCSC2)c1
InChIInChI=1S/C13H18O2S/c14-6-2-7-15-13-4-1-3-11(9-13)12-5-8-16-10-12/h1,3-4,9,12,14H,2,5-8,10H2
InChIKeyTVYYZMWGUDQNPV-UHFFFAOYSA-N
XLogP2.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(oxan-3-yl)phenoxy]propan-1-ol
CID 115041496
2-[3-(oxan-4-yl)phenoxy]ethanol
CID 115033332
2-(3-cyclopropylphenoxy)ethanamine
CID 89209631
2-[3-(1-methylpyrrolidin-3-yl)phenoxy]ethanol
CID 115032728
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
3-[3-(cyclohexylmethyl)phenoxy]propan-1-ol
CID 86023496
3-(3-butoxyphenyl)azetidine
CID 174622804
3-[3-(2-fluoroethoxy)phenyl]piperidine
CID 84688599
3-[3-(methylaminomethyl)phenoxy]propan-1-ol
CID 57355503
3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol
CID 117237859
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]-N-methylthiolan-3-amine
CID 62420931

Frequently Asked Questions

What is the IUPAC name of 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol?
The IUPAC name of 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol (CID 115042726) is 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol is OCCCOc1cccc(C2CCSC2)c1.
What is the InChIKey of 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol?
The InChIKey is TVYYZMWGUDQNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c14-6-2-7-15-13-4-1-3-11(9-13)12-5-8-16-10-12/h1,3-4,9,12,14H,2,5-8,10H2.
What are the key properties of 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol?
3-[3-(thiolan-3-yl)phenoxy]propan-1-ol has a molecular weight of 238.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(thiolan-3-yl)phenoxy]propan-1-ol is sourced from PubChem (CID 115042726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).