ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate

C18H30O5S3 — CID 57325627

IUPACethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate
SMILESCCOC(=O)C(CC(CC1(C)CCCC(=O)C1)SC(=S)OCC)S(C)=O
InChIInChI=1S/C18H30O5S3/c1-5-22-16(20)15(26(4)21)10-14(25-17(24)23-6-2)12-18(3)9-7-8-13(19)11-18/h14-15H,5-12H2,1-4H3
InChIKeyDCENSFFMKVGBFI-UHFFFAOYSA-N
MW422.63 g/mol
LogP3.65
Rot. Bonds9

About ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate

ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate (PubChem CID 57325627) has the molecular formula C18H30O5S3 and a molecular weight of 422.63 g/mol. Its IUPAC name is ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate.

Molecular Properties

Compound Nameethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate
PubChem CID57325627
Molecular FormulaC18H30O5S3
Molecular Weight422.63 g/mol
Exact Mass422.13
IUPAC Nameethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate
SMILESCCOC(=O)C(CC(CC1(C)CCCC(=O)C1)SC(=S)OCC)S(C)=O
InChIInChI=1S/C18H30O5S3/c1-5-22-16(20)15(26(4)21)10-14(25-17(24)23-6-2)12-18(3)9-7-8-13(19)11-18/h14-15H,5-12H2,1-4H3
InChIKeyDCENSFFMKVGBFI-UHFFFAOYSA-N
XLogP3.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate?
The IUPAC name of ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate (CID 57325627) is ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate.
What is the SMILES notation for ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate?
The canonical SMILES for ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate is CCOC(=O)C(CC(CC1(C)CCCC(=O)C1)SC(=S)OCC)S(C)=O.
What is the InChIKey of ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate?
The InChIKey is DCENSFFMKVGBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5S3/c1-5-22-16(20)15(26(4)21)10-14(25-17(24)23-6-2)12-18(3)9-7-8-13(19)11-18/h14-15H,5-12H2,1-4H3.
What are the key properties of ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate?
ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate has a molecular weight of 422.63 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxycarbothioylsulfanyl-5-(1-methyl-3-oxocyclohexyl)-2-methylsulfinylpentanoate is sourced from PubChem (CID 57325627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).