bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone

C17H18O3S2 — CID 135002811

IUPACbis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone
SMILESCOc1ccc(C(SC(=O)SC)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H18O3S2/c1-19-14-8-4-12(5-9-14)16(22-17(18)21-3)13-6-10-15(20-2)11-7-13/h4-11,16H,1-3H3
InChIKeyMMZZNMCVBSGQGF-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.01
Rot. Bonds5

About bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone

bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone (PubChem CID 135002811) has the molecular formula C17H18O3S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone.

Molecular Properties

Compound Namebis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone
PubChem CID135002811
Molecular FormulaC17H18O3S2
Molecular Weight334.46 g/mol
Exact Mass334.07
IUPAC Namebis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone
SMILESCOc1ccc(C(SC(=O)SC)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H18O3S2/c1-19-14-8-4-12(5-9-14)16(22-17(18)21-3)13-6-10-15(20-2)11-7-13/h4-11,16H,1-3H3
InChIKeyMMZZNMCVBSGQGF-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone?
The IUPAC name of bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone (CID 135002811) is bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone.
What is the SMILES notation for bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone?
The canonical SMILES for bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone is COc1ccc(C(SC(=O)SC)c2ccc(OC)cc2)cc1.
What is the InChIKey of bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone?
The InChIKey is MMZZNMCVBSGQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S2/c1-19-14-8-4-12(5-9-14)16(22-17(18)21-3)13-6-10-15(20-2)11-7-13/h4-11,16H,1-3H3.
What are the key properties of bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone?
bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone has a molecular weight of 334.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)methylsulfanyl-methylsulfanylmethanone is sourced from PubChem (CID 135002811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).