bis(4-methylsulfanylphenyl) butanedioate

C18H18O4S2 — CID 71384678

IUPACbis(4-methylsulfanylphenyl) butanedioate
SMILESCSc1ccc(OC(=O)CCC(=O)Oc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H18O4S2/c1-23-15-7-3-13(4-8-15)21-17(19)11-12-18(20)22-14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyNJPWAHMYTFAMHX-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.42
Rot. Bonds7

About bis(4-methylsulfanylphenyl) butanedioate

bis(4-methylsulfanylphenyl) butanedioate (PubChem CID 71384678) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is bis(4-methylsulfanylphenyl) butanedioate.

Molecular Properties

Compound Namebis(4-methylsulfanylphenyl) butanedioate
PubChem CID71384678
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC Namebis(4-methylsulfanylphenyl) butanedioate
SMILESCSc1ccc(OC(=O)CCC(=O)Oc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H18O4S2/c1-23-15-7-3-13(4-8-15)21-17(19)11-12-18(20)22-14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyNJPWAHMYTFAMHX-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716758
(4-methylsulfanylphenyl) nonanoate
CID 130419793
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
CID 91716749
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
CID 91716743
bis(4-methylphenyl) butanedioate
CID 14740597
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
CID 71677174
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202

Frequently Asked Questions

What is the IUPAC name of bis(4-methylsulfanylphenyl) butanedioate?
The IUPAC name of bis(4-methylsulfanylphenyl) butanedioate (CID 71384678) is bis(4-methylsulfanylphenyl) butanedioate.
What is the SMILES notation for bis(4-methylsulfanylphenyl) butanedioate?
The canonical SMILES for bis(4-methylsulfanylphenyl) butanedioate is CSc1ccc(OC(=O)CCC(=O)Oc2ccc(SC)cc2)cc1.
What is the InChIKey of bis(4-methylsulfanylphenyl) butanedioate?
The InChIKey is NJPWAHMYTFAMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S2/c1-23-15-7-3-13(4-8-15)21-17(19)11-12-18(20)22-14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of bis(4-methylsulfanylphenyl) butanedioate?
bis(4-methylsulfanylphenyl) butanedioate has a molecular weight of 362.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylsulfanylphenyl) butanedioate is sourced from PubChem (CID 71384678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).