benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone

C16H16O2S2 — CID 162671242

IUPACbenzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone
SMILESO=C(SCCc1ccc(O)cc1)SCc1ccccc1
InChIInChI=1S/C16H16O2S2/c17-15-8-6-13(7-9-15)10-11-19-16(18)20-12-14-4-2-1-3-5-14/h1-9,17H,10-12H2
InChIKeyPFQCHQAIVRVJAJ-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.72
Rot. Bonds5

About benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone

benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone (PubChem CID 162671242) has the molecular formula C16H16O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone.

Molecular Properties

Compound Namebenzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone
PubChem CID162671242
Molecular FormulaC16H16O2S2
Molecular Weight304.44 g/mol
Exact Mass304.06
IUPAC Namebenzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone
SMILESO=C(SCCc1ccc(O)cc1)SCc1ccccc1
InChIInChI=1S/C16H16O2S2/c17-15-8-6-13(7-9-15)10-11-19-16(18)20-12-14-4-2-1-3-5-14/h1-9,17H,10-12H2
InChIKeyPFQCHQAIVRVJAJ-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone?
The IUPAC name of benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone (CID 162671242) is benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone.
What is the SMILES notation for benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone?
The canonical SMILES for benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone is O=C(SCCc1ccc(O)cc1)SCc1ccccc1.
What is the InChIKey of benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone?
The InChIKey is PFQCHQAIVRVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S2/c17-15-8-6-13(7-9-15)10-11-19-16(18)20-12-14-4-2-1-3-5-14/h1-9,17H,10-12H2.
What are the key properties of benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone?
benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone has a molecular weight of 304.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone is sourced from PubChem (CID 162671242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).