methyl 3,3-bis(phenylsulfanyl)propanoate

C16H16O2S2 — CID 10733332

IUPACmethyl 3,3-bis(phenylsulfanyl)propanoate
SMILESCOC(=O)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16O2S2/c1-18-15(17)12-16(19-13-8-4-2-5-9-13)20-14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
InChIKeyNKXIBWLEFHGWDB-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.46
Rot. Bonds6

About methyl 3,3-bis(phenylsulfanyl)propanoate

methyl 3,3-bis(phenylsulfanyl)propanoate (PubChem CID 10733332) has the molecular formula C16H16O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is methyl 3,3-bis(phenylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3-bis(phenylsulfanyl)propanoate
PubChem CID10733332
Molecular FormulaC16H16O2S2
Molecular Weight304.44 g/mol
Exact Mass304.06
IUPAC Namemethyl 3,3-bis(phenylsulfanyl)propanoate
SMILESCOC(=O)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16O2S2/c1-18-15(17)12-16(19-13-8-4-2-5-9-13)20-14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
InChIKeyNKXIBWLEFHGWDB-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
S~1~,S~6~-Diphenyl hexanebis(thioate)
CID 223603
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(phenylsulfanyl)propanoate?
The IUPAC name of methyl 3,3-bis(phenylsulfanyl)propanoate (CID 10733332) is methyl 3,3-bis(phenylsulfanyl)propanoate.
What is the SMILES notation for methyl 3,3-bis(phenylsulfanyl)propanoate?
The canonical SMILES for methyl 3,3-bis(phenylsulfanyl)propanoate is COC(=O)CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl 3,3-bis(phenylsulfanyl)propanoate?
The InChIKey is NKXIBWLEFHGWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S2/c1-18-15(17)12-16(19-13-8-4-2-5-9-13)20-14-10-6-3-7-11-14/h2-11,16H,12H2,1H3.
What are the key properties of methyl 3,3-bis(phenylsulfanyl)propanoate?
methyl 3,3-bis(phenylsulfanyl)propanoate has a molecular weight of 304.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(phenylsulfanyl)propanoate is sourced from PubChem (CID 10733332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).