methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate

C19H33BrO4S — CID 158907172

IUPACmethyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCBr)CCCC1.COC(=O)C1(CCSC)CCCC1
InChIInChI=1S/C10H18O2S.C9H15BrO2/c1-12-9(11)10(7-8-13-2)5-3-4-6-10;1-12-8(11)9(6-7-10)4-2-3-5-9/h3-8H2,1-2H3;2-7H2,1H3
InChIKeyJGENTWKLPNWZJY-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.98
Rot. Bonds7

About methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate

methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate (PubChem CID 158907172) has the molecular formula C19H33BrO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate
PubChem CID158907172
Molecular FormulaC19H33BrO4S
Molecular Weight437.44 g/mol
Exact Mass436.13
IUPAC Namemethyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCBr)CCCC1.COC(=O)C1(CCSC)CCCC1
InChIInChI=1S/C10H18O2S.C9H15BrO2/c1-12-9(11)10(7-8-13-2)5-3-4-6-10;1-12-8(11)9(6-7-10)4-2-3-5-9/h3-8H2,1-2H3;2-7H2,1H3
InChIKeyJGENTWKLPNWZJY-UHFFFAOYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate (CID 158907172) is methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate is COC(=O)C1(CCBr)CCCC1.COC(=O)C1(CCSC)CCCC1.
What is the InChIKey of methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate?
The InChIKey is JGENTWKLPNWZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S.C9H15BrO2/c1-12-9(11)10(7-8-13-2)5-3-4-6-10;1-12-8(11)9(6-7-10)4-2-3-5-9/h3-8H2,1-2H3;2-7H2,1H3.
What are the key properties of methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate?
methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 158907172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).