[2-phenyl-2,2-bis(sulfanyl)ethyl] formate

C9H10O2S2 — CID 90819679

IUPAC[2-phenyl-2,2-bis(sulfanyl)ethyl] formate
SMILESO=COCC(S)(S)c1ccccc1
InChIInChI=1S/C9H10O2S2/c10-7-11-6-9(12,13)8-4-2-1-3-5-8/h1-5,7,12-13H,6H2
InChIKeyITOQUFUFTXACJT-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.87
Rot. Bonds4

About [2-phenyl-2,2-bis(sulfanyl)ethyl] formate

[2-phenyl-2,2-bis(sulfanyl)ethyl] formate (PubChem CID 90819679) has the molecular formula C9H10O2S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is [2-phenyl-2,2-bis(sulfanyl)ethyl] formate.

Molecular Properties

Compound Name[2-phenyl-2,2-bis(sulfanyl)ethyl] formate
PubChem CID90819679
Molecular FormulaC9H10O2S2
Molecular Weight214.31 g/mol
Exact Mass214.01
IUPAC Name[2-phenyl-2,2-bis(sulfanyl)ethyl] formate
SMILESO=COCC(S)(S)c1ccccc1
InChIInChI=1S/C9H10O2S2/c10-7-11-6-9(12,13)8-4-2-1-3-5-8/h1-5,7,12-13H,6H2
InChIKeyITOQUFUFTXACJT-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dinitro-2-phenylethyl) formate
CID 56982409
ethyl formate;2-methylbutan-2-ylbenzene
CID 174608198
2-phenyl-2,2-bis(sulfanyl)acetaldehyde
CID 90879722
(2-methyl-1-phenylpropan-2-yl)oxymethyl formate
CID 87065928
tert-butylbenzene;methyl formate
CID 174802474
bis(2-chloro-2,2-diphenylethoxy)-oxophosphanium
CID 57020602
benzoic acid;ethyl formate
CID 158867459
(2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal
CID 101004595
2,2-diphenylpropanedial
CID 15324204
(2-sulfanylphenyl)methyl formate
CID 59818998
ethylbenzene;ethyl formate
CID 123765960
ethyl formate;phenoxybenzene
CID 174262860

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-2,2-bis(sulfanyl)ethyl] formate?
The IUPAC name of [2-phenyl-2,2-bis(sulfanyl)ethyl] formate (CID 90819679) is [2-phenyl-2,2-bis(sulfanyl)ethyl] formate.
What is the SMILES notation for [2-phenyl-2,2-bis(sulfanyl)ethyl] formate?
The canonical SMILES for [2-phenyl-2,2-bis(sulfanyl)ethyl] formate is O=COCC(S)(S)c1ccccc1.
What is the InChIKey of [2-phenyl-2,2-bis(sulfanyl)ethyl] formate?
The InChIKey is ITOQUFUFTXACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S2/c10-7-11-6-9(12,13)8-4-2-1-3-5-8/h1-5,7,12-13H,6H2.
What are the key properties of [2-phenyl-2,2-bis(sulfanyl)ethyl] formate?
[2-phenyl-2,2-bis(sulfanyl)ethyl] formate has a molecular weight of 214.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-2,2-bis(sulfanyl)ethyl] formate is sourced from PubChem (CID 90819679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).