4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one

C18H16OS3 — CID 101095189

IUPAC4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one
SMILESO=C(CCCSc1ccccc1)c1ccc(-c2cccs2)s1
InChIInChI=1S/C18H16OS3/c19-15(8-4-12-20-14-6-2-1-3-7-14)16-10-11-18(22-16)17-9-5-13-21-17/h1-3,5-7,9-11,13H,4,8,12H2
InChIKeyOIUIOSXPPLGJRF-UHFFFAOYSA-N
MW344.53 g/mol
LogP6.23
Rot. Bonds7

About 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one

4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one (PubChem CID 101095189) has the molecular formula C18H16OS3 and a molecular weight of 344.53 g/mol. Its IUPAC name is 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one
PubChem CID101095189
Molecular FormulaC18H16OS3
Molecular Weight344.53 g/mol
Exact Mass344.04
IUPAC Name4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one
SMILESO=C(CCCSc1ccccc1)c1ccc(-c2cccs2)s1
InChIInChI=1S/C18H16OS3/c19-15(8-4-12-20-14-6-2-1-3-7-14)16-10-11-18(22-16)17-9-5-13-21-17/h1-3,5-7,9-11,13H,4,8,12H2
InChIKeyOIUIOSXPPLGJRF-UHFFFAOYSA-N
XLogP6.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
CID 130133420
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7846546
5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl chloride
CID 58729671
4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide
CID 24683529
4-(2-fluorophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43411995
2-phenylsulfanyl-1-thiophen-2-ylethanone
CID 11042682
5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide
CID 4847342
4-(5-thiophen-2-ylthiophen-2-yl)butanoic acid
CID 70912798
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7760136
N'-(3-phenylsulfanylpropanoyl)thiophene-2-carbohydrazide
CID 9479389
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one?
The IUPAC name of 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one (CID 101095189) is 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one?
The canonical SMILES for 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one is O=C(CCCSc1ccccc1)c1ccc(-c2cccs2)s1.
What is the InChIKey of 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one?
The InChIKey is OIUIOSXPPLGJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16OS3/c19-15(8-4-12-20-14-6-2-1-3-7-14)16-10-11-18(22-16)17-9-5-13-21-17/h1-3,5-7,9-11,13H,4,8,12H2.
What are the key properties of 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one?
4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one has a molecular weight of 344.53 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 101095189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).