methyl (4S)-4-(4-sulfanylphenyl)pentanoate

C12H16O2S — CID 144794590

IUPACmethyl (4S)-4-(4-sulfanylphenyl)pentanoate
SMILESCOC(=O)CC[C@H](C)c1ccc(S)cc1
InChIInChI=1S/C12H16O2S/c1-9(3-8-12(13)14-2)10-4-6-11(15)7-5-10/h4-7,9,15H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyUYAKIHXMSQJLNC-VIFPVBQESA-N
MW224.33 g/mol
LogP3.03
Rot. Bonds4

About methyl (4S)-4-(4-sulfanylphenyl)pentanoate

methyl (4S)-4-(4-sulfanylphenyl)pentanoate (PubChem CID 144794590) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is methyl (4S)-4-(4-sulfanylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-sulfanylphenyl)pentanoate
PubChem CID144794590
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Namemethyl (4S)-4-(4-sulfanylphenyl)pentanoate
SMILESCOC(=O)CC[C@H](C)c1ccc(S)cc1
InChIInChI=1S/C12H16O2S/c1-9(3-8-12(13)14-2)10-4-6-11(15)7-5-10/h4-7,9,15H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyUYAKIHXMSQJLNC-VIFPVBQESA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (10R)-10-(4-acetylphenyl)undecanoate
CID 92532248
methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl 4-(2-bromophenyl)pentanoate
CID 24975080
dimethyl 4-methylheptanedioate
CID 521222
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
4-(4-chlorophenyl)pentanoyl chloride
CID 15332553
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
CID 116955534
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
4-[(1R)-1-methoxyethyl]benzenethiol
CID 124500513

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-sulfanylphenyl)pentanoate?
The IUPAC name of methyl (4S)-4-(4-sulfanylphenyl)pentanoate (CID 144794590) is methyl (4S)-4-(4-sulfanylphenyl)pentanoate.
What is the SMILES notation for methyl (4S)-4-(4-sulfanylphenyl)pentanoate?
The canonical SMILES for methyl (4S)-4-(4-sulfanylphenyl)pentanoate is COC(=O)CC[C@H](C)c1ccc(S)cc1.
What is the InChIKey of methyl (4S)-4-(4-sulfanylphenyl)pentanoate?
The InChIKey is UYAKIHXMSQJLNC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(3-8-12(13)14-2)10-4-6-11(15)7-5-10/h4-7,9,15H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (4S)-4-(4-sulfanylphenyl)pentanoate?
methyl (4S)-4-(4-sulfanylphenyl)pentanoate has a molecular weight of 224.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-sulfanylphenyl)pentanoate is sourced from PubChem (CID 144794590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).