methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate

C14H24O3S — CID 15035416

IUPACmethyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CC(=O)CSC(C)(C)C)CCCC1
InChIInChI=1S/C14H24O3S/c1-13(2,3)18-10-11(15)9-14(12(16)17-4)7-5-6-8-14/h5-10H2,1-4H3
InChIKeyHPBJIHODEAQYQV-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.21
Rot. Bonds5

About methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate

methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate (PubChem CID 15035416) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate
PubChem CID15035416
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Namemethyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CC(=O)CSC(C)(C)C)CCCC1
InChIInChI=1S/C14H24O3S/c1-13(2,3)18-10-11(15)9-14(12(16)17-4)7-5-6-8-14/h5-10H2,1-4H3
InChIKeyHPBJIHODEAQYQV-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate (CID 15035416) is methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate is COC(=O)C1(CC(=O)CSC(C)(C)C)CCCC1.
What is the InChIKey of methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate?
The InChIKey is HPBJIHODEAQYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-13(2,3)18-10-11(15)9-14(12(16)17-4)7-5-6-8-14/h5-10H2,1-4H3.
What are the key properties of methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate?
methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate has a molecular weight of 272.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-tert-butylsulfanyl-2-oxopropyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 15035416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).