2-butylsulfanyl-1,2-diphenylethanone

C18H20OS — CID 4125598

IUPAC2-butylsulfanyl-1,2-diphenylethanone
SMILESCCCCSC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20OS/c1-2-3-14-20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13,18H,2-3,14H2,1H3
InChIKeyOLVIHVXXOWRBIQ-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.14
Rot. Bonds7

About 2-butylsulfanyl-1,2-diphenylethanone

2-butylsulfanyl-1,2-diphenylethanone (PubChem CID 4125598) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-butylsulfanyl-1,2-diphenylethanone.

Molecular Properties

Compound Name2-butylsulfanyl-1,2-diphenylethanone
PubChem CID4125598
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name2-butylsulfanyl-1,2-diphenylethanone
SMILESCCCCSC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20OS/c1-2-3-14-20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13,18H,2-3,14H2,1H3
InChIKeyOLVIHVXXOWRBIQ-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.14
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

2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
CID 152509130
2-butylsulfanyl-N,N-diethyl-2-phenylacetamide
CID 112795257
2-(2-morpholin-4-ylethylsulfanyl)-1,2-diphenylethanone
CID 134065103
2-hydroxy-1,2-diphenylethanone;nonan-5-one
CID 69310835
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
CID 63857542
2-pentyl-1-phenylheptan-1-one
CID 67882345
1,2-diphenylheptane-1,3,4-trione
CID 140640375
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid
CID 175760029
2-fluoro-1-phenylhexan-1-one
CID 165359070
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1,2-diphenylethanone?
The IUPAC name of 2-butylsulfanyl-1,2-diphenylethanone (CID 4125598) is 2-butylsulfanyl-1,2-diphenylethanone.
What is the SMILES notation for 2-butylsulfanyl-1,2-diphenylethanone?
The canonical SMILES for 2-butylsulfanyl-1,2-diphenylethanone is CCCCSC(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-butylsulfanyl-1,2-diphenylethanone?
The InChIKey is OLVIHVXXOWRBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-2-3-14-20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13,18H,2-3,14H2,1H3.
What are the key properties of 2-butylsulfanyl-1,2-diphenylethanone?
2-butylsulfanyl-1,2-diphenylethanone has a molecular weight of 284.42 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1,2-diphenylethanone is sourced from PubChem (CID 4125598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).