2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C14H23NOS — CID 103706205

IUPAC2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSC(C)C(C)C)c(C)n1C
InChIInChI=1S/C14H23NOS/c1-9(2)12(5)17-8-14(16)13-7-10(3)15(6)11(13)4/h7,9,12H,8H2,1-6H3
InChIKeyPVGJWVOVQGWKMZ-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.60
Rot. Bonds5

About 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 103706205) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID103706205
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSC(C)C(C)C)c(C)n1C
InChIInChI=1S/C14H23NOS/c1-9(2)12(5)17-8-14(16)13-7-10(3)15(6)11(13)4/h7,9,12H,8H2,1-6H3
InChIKeyPVGJWVOVQGWKMZ-UHFFFAOYSA-N
XLogP3.60
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone with MolForge

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Related Compounds

2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 66128099
2-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 112697788
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 78907271
2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43224802
2-[butan-2-yl(butyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60649990
2-[2-hydroxyethyl(propan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60650440
2-naphthalen-2-ylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7402831
2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653824
1,2,5-trimethylpyrrole-3-carbonyl chloride
CID 45081430
2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 61220278
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 102722501

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 103706205) is 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSC(C)C(C)C)c(C)n1C.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is PVGJWVOVQGWKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-9(2)12(5)17-8-14(16)13-7-10(3)15(6)11(13)4/h7,9,12H,8H2,1-6H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 253.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 103706205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).