S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate

C27H26O5S — CID 101234267

IUPACS-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate
SMILESCOCOc1ccc2ccccc2c1-c1c(OCOC)c(CSC(C)=O)cc2ccccc12
InChIInChI=1S/C27H26O5S/c1-18(28)33-15-21-14-20-9-5-7-11-23(20)26(27(21)32-17-30-3)25-22-10-6-4-8-19(22)12-13-24(25)31-16-29-2/h4-14H,15-17H2,1-3H3
InChIKeyKPNQTTHQMOGSFU-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.41
Rot. Bonds9

About S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate

S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate (PubChem CID 101234267) has the molecular formula C27H26O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate
PubChem CID101234267
Molecular FormulaC27H26O5S
Molecular Weight462.57 g/mol
Exact Mass462.15
IUPAC NameS-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate
SMILESCOCOc1ccc2ccccc2c1-c1c(OCOC)c(CSC(C)=O)cc2ccccc12
InChIInChI=1S/C27H26O5S/c1-18(28)33-15-21-14-20-9-5-7-11-23(20)26(27(21)32-17-30-3)25-22-10-6-4-8-19(22)12-13-24(25)31-16-29-2/h4-14H,15-17H2,1-3H3
InChIKeyKPNQTTHQMOGSFU-UHFFFAOYSA-N
XLogP6.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate (CID 101234267) is S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate is COCOc1ccc2ccccc2c1-c1c(OCOC)c(CSC(C)=O)cc2ccccc12.
What is the InChIKey of S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate?
The InChIKey is KPNQTTHQMOGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O5S/c1-18(28)33-15-21-14-20-9-5-7-11-23(20)26(27(21)32-17-30-3)25-22-10-6-4-8-19(22)12-13-24(25)31-16-29-2/h4-14H,15-17H2,1-3H3.
What are the key properties of S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate?
S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate has a molecular weight of 462.57 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methyl] ethanethioate is sourced from PubChem (CID 101234267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).