methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate

C19H21BrO2S — CID 18533131

IUPACmethyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)CSc1ccc(Br)cc1
InChIInChI=1S/C19H21BrO2S/c1-22-19(21)16(9-5-8-15-6-3-2-4-7-15)14-23-18-12-10-17(20)11-13-18/h2-4,6-7,10-13,16H,5,8-9,14H2,1H3
InChIKeyLFPHSFCDHACAEG-UHFFFAOYSA-N
MW393.35 g/mol
LogP5.35
Rot. Bonds8

About methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate

methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate (PubChem CID 18533131) has the molecular formula C19H21BrO2S and a molecular weight of 393.35 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate
PubChem CID18533131
Molecular FormulaC19H21BrO2S
Molecular Weight393.35 g/mol
Exact Mass392.04
IUPAC Namemethyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)CSc1ccc(Br)cc1
InChIInChI=1S/C19H21BrO2S/c1-22-19(21)16(9-5-8-15-6-3-2-4-7-15)14-23-18-12-10-17(20)11-13-18/h2-4,6-7,10-13,16H,5,8-9,14H2,1H3
InChIKeyLFPHSFCDHACAEG-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate?
The IUPAC name of methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate (CID 18533131) is methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate?
The canonical SMILES for methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate is COC(=O)C(CCCc1ccccc1)CSc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate?
The InChIKey is LFPHSFCDHACAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO2S/c1-22-19(21)16(9-5-8-15-6-3-2-4-7-15)14-23-18-12-10-17(20)11-13-18/h2-4,6-7,10-13,16H,5,8-9,14H2,1H3.
What are the key properties of methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate?
methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate has a molecular weight of 393.35 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate is sourced from PubChem (CID 18533131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).