1-(3-dodecylsulfanylphenyl)ethanone

C20H32OS — CID 134942780

IUPAC1-(3-dodecylsulfanylphenyl)ethanone
SMILESCCCCCCCCCCCCSc1cccc(C(C)=O)c1
InChIInChI=1S/C20H32OS/c1-3-4-5-6-7-8-9-10-11-12-16-22-20-15-13-14-19(17-20)18(2)21/h13-15,17H,3-12,16H2,1-2H3
InChIKeyGOISILVKMBJZCU-UHFFFAOYSA-N
MW320.54 g/mol
LogP6.90
Rot. Bonds13

About 1-(3-dodecylsulfanylphenyl)ethanone

1-(3-dodecylsulfanylphenyl)ethanone (PubChem CID 134942780) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is 1-(3-dodecylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-dodecylsulfanylphenyl)ethanone
PubChem CID134942780
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name1-(3-dodecylsulfanylphenyl)ethanone
SMILESCCCCCCCCCCCCSc1cccc(C(C)=O)c1
InChIInChI=1S/C20H32OS/c1-3-4-5-6-7-8-9-10-11-12-16-22-20-15-13-14-19(17-20)18(2)21/h13-15,17H,3-12,16H2,1-2H3
InChIKeyGOISILVKMBJZCU-UHFFFAOYSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butylsulfanylphenyl)ethanone
CID 64663308
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
3-heptylsulfanylbenzaldehyde
CID 66355979
1-(3-henicosoxyphenyl)ethanone
CID 23127401
3-decylsulfanylbenzaldehyde
CID 66356420
1-(3-acetylphenyl)nonan-1-one
CID 159969230
(3-pentylsulfanylphenyl)methanol
CID 66347769

Frequently Asked Questions

What is the IUPAC name of 1-(3-dodecylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-dodecylsulfanylphenyl)ethanone (CID 134942780) is 1-(3-dodecylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-dodecylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-dodecylsulfanylphenyl)ethanone is CCCCCCCCCCCCSc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-dodecylsulfanylphenyl)ethanone?
The InChIKey is GOISILVKMBJZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32OS/c1-3-4-5-6-7-8-9-10-11-12-16-22-20-15-13-14-19(17-20)18(2)21/h13-15,17H,3-12,16H2,1-2H3.
What are the key properties of 1-(3-dodecylsulfanylphenyl)ethanone?
1-(3-dodecylsulfanylphenyl)ethanone has a molecular weight of 320.54 g/mol, XLogP of 6.90, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dodecylsulfanylphenyl)ethanone is sourced from PubChem (CID 134942780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).