methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate

C16H17NO6S3 — CID 3242625

IUPACmethyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1
InChIInChI=1S/C16H17NO6S3/c1-21-14(18)7-24-10-4-12(25-8-15(19)22-2)11(6-17)13(5-10)26-9-16(20)23-3/h4-5H,7-9H2,1-3H3
InChIKeyHWENCVNKCICZPZ-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.35
Rot. Bonds9

About methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate

methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate (PubChem CID 3242625) has the molecular formula C16H17NO6S3 and a molecular weight of 415.51 g/mol. Its IUPAC name is methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate
PubChem CID3242625
Molecular FormulaC16H17NO6S3
Molecular Weight415.51 g/mol
Exact Mass415.02
IUPAC Namemethyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1
InChIInChI=1S/C16H17NO6S3/c1-21-14(18)7-24-10-4-12(25-8-15(19)22-2)11(6-17)13(5-10)26-9-16(20)23-3/h4-5H,7-9H2,1-3H3
InChIKeyHWENCVNKCICZPZ-UHFFFAOYSA-N
XLogP2.35
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate (CID 3242625) is methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate is COC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1.
What is the InChIKey of methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate?
The InChIKey is HWENCVNKCICZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S3/c1-21-14(18)7-24-10-4-12(25-8-15(19)22-2)11(6-17)13(5-10)26-9-16(20)23-3/h4-5H,7-9H2,1-3H3.
What are the key properties of methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate?
methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate has a molecular weight of 415.51 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-3,5-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenyl]sulfanylacetate is sourced from PubChem (CID 3242625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).