1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone

C15H22O3S — CID 107264409

IUPAC1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
SMILESCCCCOCC(O)CSc1cccc(C(C)=O)c1
InChIInChI=1S/C15H22O3S/c1-3-4-8-18-10-14(17)11-19-15-7-5-6-13(9-15)12(2)16/h5-7,9,14,17H,3-4,8,10-11H2,1-2H3
InChIKeyACICWQJJOOYZOQ-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.16
Rot. Bonds9

About 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone

1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone (PubChem CID 107264409) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
PubChem CID107264409
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
SMILESCCCCOCC(O)CSc1cccc(C(C)=O)c1
InChIInChI=1S/C15H22O3S/c1-3-4-8-18-10-14(17)11-19-15-7-5-6-13(9-15)12(2)16/h5-7,9,14,17H,3-4,8,10-11H2,1-2H3
InChIKeyACICWQJJOOYZOQ-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.16
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-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
CID 107264416
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 107264428
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
CID 79566648
N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262244
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone (CID 107264409) is 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone is CCCCOCC(O)CSc1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone?
The InChIKey is ACICWQJJOOYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-3-4-8-18-10-14(17)11-19-15-7-5-6-13(9-15)12(2)16/h5-7,9,14,17H,3-4,8,10-11H2,1-2H3.
What are the key properties of 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone?
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone has a molecular weight of 282.40 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 107264409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).