S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate

C24H24BrNO2S — CID 88771859

IUPACS-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate
SMILESCC(C)C(C(=O)S[C@@H](C)c1cccc(Oc2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C24H24BrNO2S/c1-16(2)23(18-12-14-19(25)15-13-18)24(27)29-17(3)21-10-7-11-22(26-21)28-20-8-5-4-6-9-20/h4-17,23H,1-3H3/t17-,23?/m0/s1
InChIKeyRPMBOUGBDFWXKI-NVHKAFQKSA-N
MW470.43 g/mol
LogP7.40
Rot. Bonds7

About S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate

S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate (PubChem CID 88771859) has the molecular formula C24H24BrNO2S and a molecular weight of 470.43 g/mol. Its IUPAC name is S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate.

Molecular Properties

Compound NameS-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate
PubChem CID88771859
Molecular FormulaC24H24BrNO2S
Molecular Weight470.43 g/mol
Exact Mass469.07
IUPAC NameS-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate
SMILESCC(C)C(C(=O)S[C@@H](C)c1cccc(Oc2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C24H24BrNO2S/c1-16(2)23(18-12-14-19(25)15-13-18)24(27)29-17(3)21-10-7-11-22(26-21)28-20-8-5-4-6-9-20/h4-17,23H,1-3H3/t17-,23?/m0/s1
InChIKeyRPMBOUGBDFWXKI-NVHKAFQKSA-N
XLogP7.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-phenoxy-2-pyridinyl)ethanethiol
CID 13002991
(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate
CID 20571401
6-(4-propan-2-ylphenoxy)pyridine-2-carboxylic acid
CID 62253003
[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] N-(1-phenylethyl)carbamate
CID 14074449
2-phenoxy-6-(6-phenoxy-2-pyridinyl)pyridine
CID 10735915
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate
CID 70599710
1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 88718056
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate
CID 70590647
2-(4-bromophenyl)-3-methylbutanoyl chloride
CID 23465342
2-phenoxy-6-(propan-2-yloxymethyl)pyridine
CID 154321381
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
CID 88754147
(6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate
CID 23340422

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate?
The IUPAC name of S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate (CID 88771859) is S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate.
What is the SMILES notation for S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate?
The canonical SMILES for S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate is CC(C)C(C(=O)S[C@@H](C)c1cccc(Oc2ccccc2)n1)c1ccc(Br)cc1.
What is the InChIKey of S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate?
The InChIKey is RPMBOUGBDFWXKI-NVHKAFQKSA-N. The full InChI is InChI=1S/C24H24BrNO2S/c1-16(2)23(18-12-14-19(25)15-13-18)24(27)29-17(3)21-10-7-11-22(26-21)28-20-8-5-4-6-9-20/h4-17,23H,1-3H3/t17-,23?/m0/s1.
What are the key properties of S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate?
S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate has a molecular weight of 470.43 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-bromophenyl)-3-methylbutanethioate is sourced from PubChem (CID 88771859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).