S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate

C22H33NO5S — CID 146556735

IUPACS-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate
SMILESCOCOC(Cc1cc(OCCC2CC2)ccn1)(C(C)=O)C(C)CCSC(C)=O
InChIInChI=1S/C22H33NO5S/c1-16(9-12-29-18(3)25)22(17(2)24,28-15-26-4)14-20-13-21(7-10-23-20)27-11-8-19-5-6-19/h7,10,13,16,19H,5-6,8-9,11-12,14-15H2,1-4H3
InChIKeyXSWXTGRIYNFIKF-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.06
Rot. Bonds14

About S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate

S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate (PubChem CID 146556735) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate
PubChem CID146556735
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC NameS-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate
SMILESCOCOC(Cc1cc(OCCC2CC2)ccn1)(C(C)=O)C(C)CCSC(C)=O
InChIInChI=1S/C22H33NO5S/c1-16(9-12-29-18(3)25)22(17(2)24,28-15-26-4)14-20-13-21(7-10-23-20)27-11-8-19-5-6-19/h7,10,13,16,19H,5-6,8-9,11-12,14-15H2,1-4H3
InChIKeyXSWXTGRIYNFIKF-UHFFFAOYSA-N
XLogP4.06
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate?
The IUPAC name of S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate (CID 146556735) is S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate.
What is the SMILES notation for S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate?
The canonical SMILES for S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate is COCOC(Cc1cc(OCCC2CC2)ccn1)(C(C)=O)C(C)CCSC(C)=O.
What is the InChIKey of S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate?
The InChIKey is XSWXTGRIYNFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-16(9-12-29-18(3)25)22(17(2)24,28-15-26-4)14-20-13-21(7-10-23-20)27-11-8-19-5-6-19/h7,10,13,16,19H,5-6,8-9,11-12,14-15H2,1-4H3.
What are the key properties of S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate?
S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate has a molecular weight of 423.58 g/mol, XLogP of 4.06, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate is sourced from PubChem (CID 146556735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).