3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol

C16H12OS2 — CID 44542650

IUPAC3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol
SMILESOc1cccc(-c2ccc(-c3ccc(S)cc3)s2)c1
InChIInChI=1S/C16H12OS2/c17-13-3-1-2-12(10-13)16-9-8-15(19-16)11-4-6-14(18)7-5-11/h1-10,17-18H
InChIKeyDGSQMNORWUWDKL-UHFFFAOYSA-N
MW284.41 g/mol
LogP5.08
Rot. Bonds2

About 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol

3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol (PubChem CID 44542650) has the molecular formula C16H12OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol.

Molecular Properties

Compound Name3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol
PubChem CID44542650
Molecular FormulaC16H12OS2
Molecular Weight284.41 g/mol
Exact Mass284.03
IUPAC Name3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol
SMILESOc1cccc(-c2ccc(-c3ccc(S)cc3)s2)c1
InChIInChI=1S/C16H12OS2/c17-13-3-1-2-12(10-13)16-9-8-15(19-16)11-4-6-14(18)7-5-11/h1-10,17-18H
InChIKeyDGSQMNORWUWDKL-UHFFFAOYSA-N
XLogP5.08
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol?
The IUPAC name of 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol (CID 44542650) is 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol.
What is the SMILES notation for 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol?
The canonical SMILES for 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol is Oc1cccc(-c2ccc(-c3ccc(S)cc3)s2)c1.
What is the InChIKey of 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol?
The InChIKey is DGSQMNORWUWDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12OS2/c17-13-3-1-2-12(10-13)16-9-8-15(19-16)11-4-6-14(18)7-5-11/h1-10,17-18H.
What are the key properties of 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol?
3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol has a molecular weight of 284.41 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-sulfanylphenyl)thiophen-2-yl]phenol is sourced from PubChem (CID 44542650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).