2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone

C14H20O2S — CID 66126799

IUPAC2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSCCCO)cc1C
InChIInChI=1S/C14H20O2S/c1-10-7-12(3)13(8-11(10)2)14(16)9-17-6-4-5-15/h7-8,15H,4-6,9H2,1-3H3
InChIKeyQHYRRSKZKLRWFE-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.91
Rot. Bonds6

About 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone

2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 66126799) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID66126799
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSCCCO)cc1C
InChIInChI=1S/C14H20O2S/c1-10-7-12(3)13(8-11(10)2)14(16)9-17-6-4-5-15/h7-8,15H,4-6,9H2,1-3H3
InChIKeyQHYRRSKZKLRWFE-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.91
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 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone (CID 66126799) is 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSCCCO)cc1C.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is QHYRRSKZKLRWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10-7-12(3)13(8-11(10)2)14(16)9-17-6-4-5-15/h7-8,15H,4-6,9H2,1-3H3.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone?
2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 252.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 66126799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).