methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate

C28H38O4S2 — CID 13050540

IUPACmethyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCSc1ccc(-c2ccc(SCCCC(C)(C)C(=O)OC)cc2)cc1
InChIInChI=1S/C28H38O4S2/c1-27(2,25(29)31-5)17-7-19-33-23-13-9-21(10-14-23)22-11-15-24(16-12-22)34-20-8-18-28(3,4)26(30)32-6/h9-16H,7-8,17-20H2,1-6H3
InChIKeyFYOUBFAKLRFODN-UHFFFAOYSA-N
MW502.74 g/mol
LogP7.50
Rot. Bonds13

About methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate

methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate (PubChem CID 13050540) has the molecular formula C28H38O4S2 and a molecular weight of 502.74 g/mol. Its IUPAC name is methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
PubChem CID13050540
Molecular FormulaC28H38O4S2
Molecular Weight502.74 g/mol
Exact Mass502.22
IUPAC Namemethyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCSc1ccc(-c2ccc(SCCCC(C)(C)C(=O)OC)cc2)cc1
InChIInChI=1S/C28H38O4S2/c1-27(2,25(29)31-5)17-7-19-33-23-13-9-21(10-14-23)22-11-15-24(16-12-22)34-20-8-18-28(3,4)26(30)32-6/h9-16H,7-8,17-20H2,1-6H3
InChIKeyFYOUBFAKLRFODN-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate (CID 13050540) is methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCSc1ccc(-c2ccc(SCCCC(C)(C)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate?
The InChIKey is FYOUBFAKLRFODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2/c1-27(2,25(29)31-5)17-7-19-33-23-13-9-21(10-14-23)22-11-15-24(16-12-22)34-20-8-18-28(3,4)26(30)32-6/h9-16H,7-8,17-20H2,1-6H3.
What are the key properties of methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate?
methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate has a molecular weight of 502.74 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate is sourced from PubChem (CID 13050540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).