2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C12H19NO2S — CID 66128099

IUPAC2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSCCCO)c(C)n1C
InChIInChI=1S/C12H19NO2S/c1-9-7-11(10(2)13(9)3)12(15)8-16-6-4-5-14/h7,14H,4-6,8H2,1-3H3
InChIKeyVHRPRLHIDYRXDE-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.94
Rot. Bonds6

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

2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 66128099) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID66128099
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSCCCO)c(C)n1C
InChIInChI=1S/C12H19NO2S/c1-9-7-11(10(2)13(9)3)12(15)8-16-6-4-5-14/h7,14H,4-6,8H2,1-3H3
InChIKeyVHRPRLHIDYRXDE-UHFFFAOYSA-N
XLogP1.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
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-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 66126799
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 78907271
2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 103706205
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
2-[2-hydroxyethyl(propan-2-yl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60650440
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
2-naphthalen-2-ylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7402831
2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 66125952
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-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43224802

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 66128099) is 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSCCCO)c(C)n1C.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is VHRPRLHIDYRXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9-7-11(10(2)13(9)3)12(15)8-16-6-4-5-14/h7,14H,4-6,8H2,1-3H3.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 241.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 66128099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).