[4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate

C16H16O2S2 — CID 118619471

IUPAC[4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate
SMILESCC(c1ccccc1)c1ccc(OC(=O)C(S)S)cc1
InChIInChI=1S/C16H16O2S2/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)18-15(17)16(19)20/h2-11,16,19-20H,1H3
InChIKeyJFBJXZSZXHWGTR-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.93
Rot. Bonds4

About [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate

[4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate (PubChem CID 118619471) has the molecular formula C16H16O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Name[4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate
PubChem CID118619471
Molecular FormulaC16H16O2S2
Molecular Weight304.44 g/mol
Exact Mass304.06
IUPAC Name[4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate
SMILESCC(c1ccccc1)c1ccc(OC(=O)C(S)S)cc1
InChIInChI=1S/C16H16O2S2/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)18-15(17)16(19)20/h2-11,16,19-20H,1H3
InChIKeyJFBJXZSZXHWGTR-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
tris[4-(1-phenylethyl)phenyl] phosphate
CID 519343
1,1-diaminourea;1-phenylethylbenzene
CID 174865335
(4-propan-2-ylphenyl) 2-methylpropanoate
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phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
ethane;1-phenylethylbenzene
CID 164998811
1-phenylethylbenzene;stibane
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phenyl 2-hydroxy-3-methylbutanoate
CID 21199267

Frequently Asked Questions

What is the IUPAC name of [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate?
The IUPAC name of [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate (CID 118619471) is [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate.
What is the SMILES notation for [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate?
The canonical SMILES for [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate is CC(c1ccccc1)c1ccc(OC(=O)C(S)S)cc1.
What is the InChIKey of [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate?
The InChIKey is JFBJXZSZXHWGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S2/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)18-15(17)16(19)20/h2-11,16,19-20H,1H3.
What are the key properties of [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate?
[4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate has a molecular weight of 304.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-phenylethyl)phenyl] 2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 118619471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).