ethyl 3,3-bis(phenylsulfanyl)butanoate

C18H20O2S2 — CID 12613731

IUPACethyl 3,3-bis(phenylsulfanyl)butanoate
SMILESCCOC(=O)CC(C)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H20O2S2/c1-3-20-17(19)14-18(2,21-15-10-6-4-7-11-15)22-16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3
InChIKeyVGDFSFHAJKIZOP-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.24
Rot. Bonds7

About ethyl 3,3-bis(phenylsulfanyl)butanoate

ethyl 3,3-bis(phenylsulfanyl)butanoate (PubChem CID 12613731) has the molecular formula C18H20O2S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is ethyl 3,3-bis(phenylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-bis(phenylsulfanyl)butanoate
PubChem CID12613731
Molecular FormulaC18H20O2S2
Molecular Weight332.49 g/mol
Exact Mass332.09
IUPAC Nameethyl 3,3-bis(phenylsulfanyl)butanoate
SMILESCCOC(=O)CC(C)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H20O2S2/c1-3-20-17(19)14-18(2,21-15-10-6-4-7-11-15)22-16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3
InChIKeyVGDFSFHAJKIZOP-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.24
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

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
S~1~,S~6~-Diphenyl hexanebis(thioate)
CID 223603
Ethyl 3-phenylthiopropionate
CID 320403
Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
[(E)-5-phenylsulfanyloct-4-en-4-yl] acetate
CID 14435300
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(phenylsulfanyl)butanoate?
The IUPAC name of ethyl 3,3-bis(phenylsulfanyl)butanoate (CID 12613731) is ethyl 3,3-bis(phenylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3,3-bis(phenylsulfanyl)butanoate?
The canonical SMILES for ethyl 3,3-bis(phenylsulfanyl)butanoate is CCOC(=O)CC(C)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl 3,3-bis(phenylsulfanyl)butanoate?
The InChIKey is VGDFSFHAJKIZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S2/c1-3-20-17(19)14-18(2,21-15-10-6-4-7-11-15)22-16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 3,3-bis(phenylsulfanyl)butanoate?
ethyl 3,3-bis(phenylsulfanyl)butanoate has a molecular weight of 332.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(phenylsulfanyl)butanoate is sourced from PubChem (CID 12613731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).