ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate

C21H29BrO2S — CID 153219744

IUPACethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(SC2CC2)c(Br)c1)C(C)CC1CCCC1
InChIInChI=1S/C21H29BrO2S/c1-3-24-21(23)20(14(2)12-15-6-4-5-7-15)16-8-11-19(18(22)13-16)25-17-9-10-17/h8,11,13-15,17,20H,3-7,9-10,12H2,1-2H3
InChIKeyWNKLQJQSXCAPBT-UHFFFAOYSA-N
MW425.43 g/mol
LogP6.57
Rot. Bonds8

About ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate

ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate (PubChem CID 153219744) has the molecular formula C21H29BrO2S and a molecular weight of 425.43 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate
PubChem CID153219744
Molecular FormulaC21H29BrO2S
Molecular Weight425.43 g/mol
Exact Mass424.11
IUPAC Nameethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(SC2CC2)c(Br)c1)C(C)CC1CCCC1
InChIInChI=1S/C21H29BrO2S/c1-3-24-21(23)20(14(2)12-15-6-4-5-7-15)16-8-11-19(18(22)13-16)25-17-9-10-17/h8,11,13-15,17,20H,3-7,9-10,12H2,1-2H3
InChIKeyWNKLQJQSXCAPBT-UHFFFAOYSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate?
The IUPAC name of ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate (CID 153219744) is ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate is CCOC(=O)C(c1ccc(SC2CC2)c(Br)c1)C(C)CC1CCCC1.
What is the InChIKey of ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate?
The InChIKey is WNKLQJQSXCAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrO2S/c1-3-24-21(23)20(14(2)12-15-6-4-5-7-15)16-8-11-19(18(22)13-16)25-17-9-10-17/h8,11,13-15,17,20H,3-7,9-10,12H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate?
ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate has a molecular weight of 425.43 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate is sourced from PubChem (CID 153219744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).