3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol

C14H20O5S — CID 117239292

IUPAC3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol
SMILESO=S1(=O)CCC(C(CO)COc2cccc(O)c2)CC1
InChIInChI=1S/C14H20O5S/c15-9-12(11-4-6-20(17,18)7-5-11)10-19-14-3-1-2-13(16)8-14/h1-3,8,11-12,15-16H,4-7,9-10H2
InChIKeyFJLWXDODNFAHOW-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.20
Rot. Bonds5

About 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol

3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol (PubChem CID 117239292) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol.

Molecular Properties

Compound Name3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol
PubChem CID117239292
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol
SMILESO=S1(=O)CCC(C(CO)COc2cccc(O)c2)CC1
InChIInChI=1S/C14H20O5S/c15-9-12(11-4-6-20(17,18)7-5-11)10-19-14-3-1-2-13(16)8-14/h1-3,8,11-12,15-16H,4-7,9-10H2
InChIKeyFJLWXDODNFAHOW-UHFFFAOYSA-N
XLogP1.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-cyclohexyl-3-hydroxypropoxy)phenol
CID 117245989
3-[3-hydroxy-2-(1-propan-2-ylpiperidin-4-yl)propoxy]phenol
CID 117239349
3-(3-amino-2-cyclohexylpropoxy)phenol
CID 117245987
4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
CID 117239371
3-(2-cyclopentyl-2-hydroxyethoxy)phenol
CID 117245767
3-(3-bromophenoxy)-2-cyclobutylpropan-1-ol
CID 117245651
2-(oxan-4-yl)-3-phenoxypropan-1-ol
CID 117239178
3-[2-(1,1-dioxothietan-3-yl)ethoxy]phenol
CID 84703325
3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol
CID 117242401
3-(2-amino-2-cyclobutylethoxy)phenol
CID 117245581
3-[3-amino-2-(1-propan-2-ylpiperidin-4-yl)propoxy]phenol
CID 117239345
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol?
The IUPAC name of 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol (CID 117239292) is 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol.
What is the SMILES notation for 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol?
The canonical SMILES for 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol is O=S1(=O)CCC(C(CO)COc2cccc(O)c2)CC1.
What is the InChIKey of 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol?
The InChIKey is FJLWXDODNFAHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c15-9-12(11-4-6-20(17,18)7-5-11)10-19-14-3-1-2-13(16)8-14/h1-3,8,11-12,15-16H,4-7,9-10H2.
What are the key properties of 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol?
3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol has a molecular weight of 300.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol is sourced from PubChem (CID 117239292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).