sulfanyl 2-phenylpentanoate

C11H14O2S — CID 174681002

IUPACsulfanyl 2-phenylpentanoate
SMILESCCCC(C(=O)OS)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-2-6-10(11(12)13-14)9-7-4-3-5-8-9/h3-5,7-8,10,14H,2,6H2,1H3
InChIKeyPHKBLTUYCLDWGH-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.96
Rot. Bonds4

About sulfanyl 2-phenylpentanoate

sulfanyl 2-phenylpentanoate (PubChem CID 174681002) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is sulfanyl 2-phenylpentanoate.

Molecular Properties

Compound Namesulfanyl 2-phenylpentanoate
PubChem CID174681002
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namesulfanyl 2-phenylpentanoate
SMILESCCCC(C(=O)OS)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-2-6-10(11(12)13-14)9-7-4-3-5-8-9/h3-5,7-8,10,14H,2,6H2,1H3
InChIKeyPHKBLTUYCLDWGH-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
methyl 2-phenylheptanoate
CID 143443478
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
1,4-diphenylheptane-1,2,3-trione
CID 140640221
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
sulfanyl 2-phenyl-2-sulfanylacetate
CID 174405012
bis(2-ethylbutyl) 2,5-diphenylhexanedioate
CID 518262
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
heptyl 2-phenylhexanoate
CID 67351180
propan-2-yl 2-phenylheptanoate
CID 11075819

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-phenylpentanoate?
The IUPAC name of sulfanyl 2-phenylpentanoate (CID 174681002) is sulfanyl 2-phenylpentanoate.
What is the SMILES notation for sulfanyl 2-phenylpentanoate?
The canonical SMILES for sulfanyl 2-phenylpentanoate is CCCC(C(=O)OS)c1ccccc1.
What is the InChIKey of sulfanyl 2-phenylpentanoate?
The InChIKey is PHKBLTUYCLDWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-6-10(11(12)13-14)9-7-4-3-5-8-9/h3-5,7-8,10,14H,2,6H2,1H3.
What are the key properties of sulfanyl 2-phenylpentanoate?
sulfanyl 2-phenylpentanoate has a molecular weight of 210.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-phenylpentanoate is sourced from PubChem (CID 174681002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).