1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone

C13H18O3S — CID 66114297

IUPAC1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSCCCO
InChIInChI=1S/C13H18O3S/c1-10(15)11-4-5-13(16-2)12(8-11)9-17-7-3-6-14/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyIVXNTDLTNBORFF-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.51
Rot. Bonds7

About 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone

1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone (PubChem CID 66114297) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
PubChem CID66114297
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSCCCO
InChIInChI=1S/C13H18O3S/c1-10(15)11-4-5-13(16-2)12(8-11)9-17-7-3-6-14/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyIVXNTDLTNBORFF-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pentan-1-ol
CID 110923614
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128941
1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
CID 79327422
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone (CID 66114297) is 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSCCCO.
What is the InChIKey of 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The InChIKey is IVXNTDLTNBORFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(15)11-4-5-13(16-2)12(8-11)9-17-7-3-6-14/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone?
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone has a molecular weight of 254.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 66114297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).