1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone

C14H20O2S — CID 107752504

IUPAC1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
SMILESCCCCCSCc1cc(C(C)=O)ccc1O
InChIInChI=1S/C14H20O2S/c1-3-4-5-8-17-10-13-9-12(11(2)15)6-7-14(13)16/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeyKDGCPYUZFCBCDX-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.02
Rot. Bonds7

About 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone

1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone (PubChem CID 107752504) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
PubChem CID107752504
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
SMILESCCCCCSCc1cc(C(C)=O)ccc1O
InChIInChI=1S/C14H20O2S/c1-3-4-5-8-17-10-13-9-12(11(2)15)6-7-14(13)16/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeyKDGCPYUZFCBCDX-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone (CID 107752504) is 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone is CCCCCSCc1cc(C(C)=O)ccc1O.
What is the InChIKey of 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone?
The InChIKey is KDGCPYUZFCBCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-3-4-5-8-17-10-13-9-12(11(2)15)6-7-14(13)16/h6-7,9,16H,3-5,8,10H2,1-2H3.
What are the key properties of 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone?
1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone has a molecular weight of 252.38 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 107752504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).