1,3-bis(4-hydroxyphenyl)propane-2-thione

C15H14O2S — CID 88666976

IUPAC1,3-bis(4-hydroxyphenyl)propane-2-thione
SMILESOc1ccc(CC(=S)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C15H14O2S/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-17H,9-10H2
InChIKeyIUHXWWJVYYOQPB-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.25
Rot. Bonds4

About 1,3-bis(4-hydroxyphenyl)propane-2-thione

1,3-bis(4-hydroxyphenyl)propane-2-thione (PubChem CID 88666976) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1,3-bis(4-hydroxyphenyl)propane-2-thione.

Molecular Properties

Compound Name1,3-bis(4-hydroxyphenyl)propane-2-thione
PubChem CID88666976
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name1,3-bis(4-hydroxyphenyl)propane-2-thione
SMILESOc1ccc(CC(=S)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C15H14O2S/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-17H,9-10H2
InChIKeyIUHXWWJVYYOQPB-UHFFFAOYSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid
CID 51059361
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
4-[(4-hydroxyphenyl)methyl]phenol
CID 12111
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
4-(2-aminoprop-2-enyl)phenol
CID 20758770
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
2-(4-hydroxyphenyl)acetamide;dihydrate
CID 174796457
1-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethanethione
CID 135990626
4-(2-hydroxyiminopropyl)phenol
CID 572036
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
2-(4-hydroxyphenyl)ethanethial
CID 54570188
4-(hydroxymethyl)phenol;hydrate
CID 141133894

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-hydroxyphenyl)propane-2-thione?
The IUPAC name of 1,3-bis(4-hydroxyphenyl)propane-2-thione (CID 88666976) is 1,3-bis(4-hydroxyphenyl)propane-2-thione.
What is the SMILES notation for 1,3-bis(4-hydroxyphenyl)propane-2-thione?
The canonical SMILES for 1,3-bis(4-hydroxyphenyl)propane-2-thione is Oc1ccc(CC(=S)Cc2ccc(O)cc2)cc1.
What is the InChIKey of 1,3-bis(4-hydroxyphenyl)propane-2-thione?
The InChIKey is IUHXWWJVYYOQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-17H,9-10H2.
What are the key properties of 1,3-bis(4-hydroxyphenyl)propane-2-thione?
1,3-bis(4-hydroxyphenyl)propane-2-thione has a molecular weight of 258.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-hydroxyphenyl)propane-2-thione is sourced from PubChem (CID 88666976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).