dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate

C18H30O5S — CID 11100444

IUPACdimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CC(=O)SC(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H30O5S/c1-18(2,3)24-14(19)11-13(12-9-7-6-8-10-12)15(16(20)22-4)17(21)23-5/h12-13,15H,6-11H2,1-5H3/t13-/m0/s1
InChIKeyJSYYLWJWRWUCSG-ZDUSSCGKSA-N
MW358.50 g/mol
LogP3.59
Rot. Bonds6

About dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate

dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate (PubChem CID 11100444) has the molecular formula C18H30O5S and a molecular weight of 358.50 g/mol. Its IUPAC name is dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate
PubChem CID11100444
Molecular FormulaC18H30O5S
Molecular Weight358.50 g/mol
Exact Mass358.18
IUPAC Namedimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CC(=O)SC(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H30O5S/c1-18(2,3)24-14(19)11-13(12-9-7-6-8-10-12)15(16(20)22-4)17(21)23-5/h12-13,15H,6-11H2,1-5H3/t13-/m0/s1
InChIKeyJSYYLWJWRWUCSG-ZDUSSCGKSA-N
XLogP3.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate (CID 11100444) is dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](CC(=O)SC(C)(C)C)C1CCCCC1.
What is the InChIKey of dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate?
The InChIKey is JSYYLWJWRWUCSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30O5S/c1-18(2,3)24-14(19)11-13(12-9-7-6-8-10-12)15(16(20)22-4)17(21)23-5/h12-13,15H,6-11H2,1-5H3/t13-/m0/s1.
What are the key properties of dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate?
dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate has a molecular weight of 358.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate is sourced from PubChem (CID 11100444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).