methyl 4,4-bis(phenylsulfanyl)butanoate

C17H18O2S2 — CID 12608731

IUPACmethyl 4,4-bis(phenylsulfanyl)butanoate
SMILESCOC(=O)CCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H18O2S2/c1-19-16(18)12-13-17(20-14-8-4-2-5-9-14)21-15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3
InChIKeyJELYNALMQFJXQY-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.85
Rot. Bonds7

About methyl 4,4-bis(phenylsulfanyl)butanoate

methyl 4,4-bis(phenylsulfanyl)butanoate (PubChem CID 12608731) has the molecular formula C17H18O2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl 4,4-bis(phenylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4-bis(phenylsulfanyl)butanoate
PubChem CID12608731
Molecular FormulaC17H18O2S2
Molecular Weight318.46 g/mol
Exact Mass318.07
IUPAC Namemethyl 4,4-bis(phenylsulfanyl)butanoate
SMILESCOC(=O)CCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H18O2S2/c1-19-16(18)12-13-17(20-14-8-4-2-5-9-14)21-15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3
InChIKeyJELYNALMQFJXQY-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.85
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

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
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
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
1,2-Bis(phenylsulfinyl)ethanepalladium(II) acetate
CID 44141878

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis(phenylsulfanyl)butanoate?
The IUPAC name of methyl 4,4-bis(phenylsulfanyl)butanoate (CID 12608731) is methyl 4,4-bis(phenylsulfanyl)butanoate.
What is the SMILES notation for methyl 4,4-bis(phenylsulfanyl)butanoate?
The canonical SMILES for methyl 4,4-bis(phenylsulfanyl)butanoate is COC(=O)CCC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl 4,4-bis(phenylsulfanyl)butanoate?
The InChIKey is JELYNALMQFJXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S2/c1-19-16(18)12-13-17(20-14-8-4-2-5-9-14)21-15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3.
What are the key properties of methyl 4,4-bis(phenylsulfanyl)butanoate?
methyl 4,4-bis(phenylsulfanyl)butanoate has a molecular weight of 318.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-bis(phenylsulfanyl)butanoate is sourced from PubChem (CID 12608731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).