3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one

C16H26OS3 — CID 13468320

IUPAC3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one
SMILESCCCCSCC(CSCCCC)C(=O)c1cccs1
InChIInChI=1S/C16H26OS3/c1-3-5-9-18-12-14(13-19-10-6-4-2)16(17)15-8-7-11-20-15/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3
InChIKeyHVVWREAGOZWYIE-UHFFFAOYSA-N
MW330.58 g/mol
LogP5.61
Rot. Bonds12

About 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one

3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one (PubChem CID 13468320) has the molecular formula C16H26OS3 and a molecular weight of 330.58 g/mol. Its IUPAC name is 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one
PubChem CID13468320
Molecular FormulaC16H26OS3
Molecular Weight330.58 g/mol
Exact Mass330.11
IUPAC Name3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one
SMILESCCCCSCC(CSCCCC)C(=O)c1cccs1
InChIInChI=1S/C16H26OS3/c1-3-5-9-18-12-14(13-19-10-6-4-2)16(17)15-8-7-11-20-15/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3
InChIKeyHVVWREAGOZWYIE-UHFFFAOYSA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 55.61
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

2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
CID 3628681
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
2-methyl-1-thiophen-2-yldecane-1,3-dione
CID 61333341
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324480
2-(2-methylbutylsulfanyl)-1-thiophen-2-ylethanone
CID 107752740
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
4-oxo-2-(thiophene-2-carbonyl)heptanoic acid
CID 68665065
ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate
CID 15270642

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one (CID 13468320) is 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one is CCCCSCC(CSCCCC)C(=O)c1cccs1.
What is the InChIKey of 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one?
The InChIKey is HVVWREAGOZWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS3/c1-3-5-9-18-12-14(13-19-10-6-4-2)16(17)15-8-7-11-20-15/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one?
3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one has a molecular weight of 330.58 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 13468320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).