O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate

C18H22ClNO4S2 — CID 139859990

IUPACO-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate
SMILESCCSC(=S)OC1=C(c2ccccc2Cl)C(=O)N(OC(C)OC)C1(C)C
InChIInChI=1S/C18H22ClNO4S2/c1-6-26-17(25)23-15-14(12-9-7-8-10-13(12)19)16(21)20(18(15,3)4)24-11(2)22-5/h7-11H,6H2,1-5H3
InChIKeyCBBUMDKUZAUTOQ-UHFFFAOYSA-N
MW415.96 g/mol
LogP4.65
Rot. Bonds6

About O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate

O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate (PubChem CID 139859990) has the molecular formula C18H22ClNO4S2 and a molecular weight of 415.96 g/mol. Its IUPAC name is O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate
PubChem CID139859990
Molecular FormulaC18H22ClNO4S2
Molecular Weight415.96 g/mol
Exact Mass415.07
IUPAC NameO-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate
SMILESCCSC(=S)OC1=C(c2ccccc2Cl)C(=O)N(OC(C)OC)C1(C)C
InChIInChI=1S/C18H22ClNO4S2/c1-6-26-17(25)23-15-14(12-9-7-8-10-13(12)19)16(21)20(18(15,3)4)24-11(2)22-5/h7-11H,6H2,1-5H3
InChIKeyCBBUMDKUZAUTOQ-UHFFFAOYSA-N
XLogP4.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.65
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate?
The IUPAC name of O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate (CID 139859990) is O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate.
What is the SMILES notation for O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate?
The canonical SMILES for O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate is CCSC(=S)OC1=C(c2ccccc2Cl)C(=O)N(OC(C)OC)C1(C)C.
What is the InChIKey of O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate?
The InChIKey is CBBUMDKUZAUTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4S2/c1-6-26-17(25)23-15-14(12-9-7-8-10-13(12)19)16(21)20(18(15,3)4)24-11(2)22-5/h7-11H,6H2,1-5H3.
What are the key properties of O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate?
O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate has a molecular weight of 415.96 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate is sourced from PubChem (CID 139859990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).