sulfanyl 2-phenyl-2-sulfanylacetate

C8H8O2S2 — CID 174405012

IUPACsulfanyl 2-phenyl-2-sulfanylacetate
SMILESO=C(OS)C(S)c1ccccc1
InChIInChI=1S/C8H8O2S2/c9-8(10-12)7(11)6-4-2-1-3-5-6/h1-5,7,11-12H
InChIKeyHEPJTCCXBUDDER-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.05
Rot. Bonds2

About sulfanyl 2-phenyl-2-sulfanylacetate

sulfanyl 2-phenyl-2-sulfanylacetate (PubChem CID 174405012) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is sulfanyl 2-phenyl-2-sulfanylacetate.

Molecular Properties

Compound Namesulfanyl 2-phenyl-2-sulfanylacetate
PubChem CID174405012
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Namesulfanyl 2-phenyl-2-sulfanylacetate
SMILESO=C(OS)C(S)c1ccccc1
InChIInChI=1S/C8H8O2S2/c9-8(10-12)7(11)6-4-2-1-3-5-6/h1-5,7,11-12H
InChIKeyHEPJTCCXBUDDER-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-sulfanylacetamide
CID 19419425
[3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate
CID 87494919
sulfanyl 2-phenylpentanoate
CID 174681002
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848
2-[(2-phenyl-2-sulfanylacetyl)amino]-2-sulfanylacetic acid
CID 87704433
sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate
CID 153389530
CID 172809734
CID 172809734
(2R)-2-hydroxy-2-phenylacetyl bromide
CID 93494434

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-phenyl-2-sulfanylacetate?
The IUPAC name of sulfanyl 2-phenyl-2-sulfanylacetate (CID 174405012) is sulfanyl 2-phenyl-2-sulfanylacetate.
What is the SMILES notation for sulfanyl 2-phenyl-2-sulfanylacetate?
The canonical SMILES for sulfanyl 2-phenyl-2-sulfanylacetate is O=C(OS)C(S)c1ccccc1.
What is the InChIKey of sulfanyl 2-phenyl-2-sulfanylacetate?
The InChIKey is HEPJTCCXBUDDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S2/c9-8(10-12)7(11)6-4-2-1-3-5-6/h1-5,7,11-12H.
What are the key properties of sulfanyl 2-phenyl-2-sulfanylacetate?
sulfanyl 2-phenyl-2-sulfanylacetate has a molecular weight of 200.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-phenyl-2-sulfanylacetate is sourced from PubChem (CID 174405012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).