pentan-2-yl 2-(4-sulfanylphenyl)acetate

C13H18O2S — CID 107019091

IUPACpentan-2-yl 2-(4-sulfanylphenyl)acetate
SMILESCCCC(C)OC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C13H18O2S/c1-3-4-10(2)15-13(14)9-11-5-7-12(16)8-6-11/h5-8,10,16H,3-4,9H2,1-2H3
InChIKeyMIXUJTAQQFVYDO-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.25
Rot. Bonds5

About pentan-2-yl 2-(4-sulfanylphenyl)acetate

pentan-2-yl 2-(4-sulfanylphenyl)acetate (PubChem CID 107019091) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is pentan-2-yl 2-(4-sulfanylphenyl)acetate.

Molecular Properties

Compound Namepentan-2-yl 2-(4-sulfanylphenyl)acetate
PubChem CID107019091
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namepentan-2-yl 2-(4-sulfanylphenyl)acetate
SMILESCCCC(C)OC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C13H18O2S/c1-3-4-10(2)15-13(14)9-11-5-7-12(16)8-6-11/h5-8,10,16H,3-4,9H2,1-2H3
InChIKeyMIXUJTAQQFVYDO-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.25
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

butan-2-yl 2-(4-aminophenyl)acetate
CID 43830814
N-hexan-2-yl-2-(4-sulfanylphenyl)acetamide
CID 107028010
2-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate
CID 82532660
2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 102988359
1-bromopropan-2-yl 2-phenylacetate
CID 102297805
methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate
CID 67926501
octan-2-yl 2-(3-aminophenyl)acetate
CID 62499041
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 7825794

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-(4-sulfanylphenyl)acetate?
The IUPAC name of pentan-2-yl 2-(4-sulfanylphenyl)acetate (CID 107019091) is pentan-2-yl 2-(4-sulfanylphenyl)acetate.
What is the SMILES notation for pentan-2-yl 2-(4-sulfanylphenyl)acetate?
The canonical SMILES for pentan-2-yl 2-(4-sulfanylphenyl)acetate is CCCC(C)OC(=O)Cc1ccc(S)cc1.
What is the InChIKey of pentan-2-yl 2-(4-sulfanylphenyl)acetate?
The InChIKey is MIXUJTAQQFVYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-4-10(2)15-13(14)9-11-5-7-12(16)8-6-11/h5-8,10,16H,3-4,9H2,1-2H3.
What are the key properties of pentan-2-yl 2-(4-sulfanylphenyl)acetate?
pentan-2-yl 2-(4-sulfanylphenyl)acetate has a molecular weight of 238.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-(4-sulfanylphenyl)acetate is sourced from PubChem (CID 107019091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).