S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate

C16H14O2S3 — CID 139896881

IUPACS-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SSSC(=O)Cc1ccccc1
InChIInChI=1S/C16H14O2S3/c17-15(11-13-7-3-1-4-8-13)19-21-20-16(18)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyLUGWRRDGYXPADU-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.55
Rot. Bonds6

About S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate

S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate (PubChem CID 139896881) has the molecular formula C16H14O2S3 and a molecular weight of 334.49 g/mol. Its IUPAC name is S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate
PubChem CID139896881
Molecular FormulaC16H14O2S3
Molecular Weight334.49 g/mol
Exact Mass334.02
IUPAC NameS-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SSSC(=O)Cc1ccccc1
InChIInChI=1S/C16H14O2S3/c17-15(11-13-7-3-1-4-8-13)19-21-20-16(18)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyLUGWRRDGYXPADU-UHFFFAOYSA-N
XLogP4.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-diphenyl(213C)propan-2-one
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copper 2-phenylacetic acid
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2-phenylacetic acid;silver
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tris(2-phenylacetic acid);rhodium
CID 11168112
benzene;1-phenylpropan-2-one
CID 21430852
formaldehyde;2-phenylacetic acid
CID 70638018
calcium;hydride;2-phenylacetic acid
CID 173132712
lithium 2-phenylacetate
CID 19205773
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
CID 66648455
CID 66648455
naphthalene;2-phenylacetic acid
CID 174965541

Frequently Asked Questions

What is the IUPAC name of S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate?
The IUPAC name of S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate (CID 139896881) is S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate.
What is the SMILES notation for S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate?
The canonical SMILES for S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate is O=C(Cc1ccccc1)SSSC(=O)Cc1ccccc1.
What is the InChIKey of S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate?
The InChIKey is LUGWRRDGYXPADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S3/c17-15(11-13-7-3-1-4-8-13)19-21-20-16(18)12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate?
S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate has a molecular weight of 334.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate is sourced from PubChem (CID 139896881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).