2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one

C14H22ClNOS — CID 113494203

IUPAC2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one
SMILESCSC(C)CCn1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C14H22ClNOS/c1-9-8-13(14(17)11(3)15)12(4)16(9)7-6-10(2)18-5/h8,10-11H,6-7H2,1-5H3
InChIKeyPVURNRLLFVCXFQ-UHFFFAOYSA-N
MW287.86 g/mol
LogP4.06
Rot. Bonds6

About 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one (PubChem CID 113494203) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one
PubChem CID113494203
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one
SMILESCSC(C)CCn1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C14H22ClNOS/c1-9-8-13(14(17)11(3)15)12(4)16(9)7-6-10(2)18-5/h8,10-11H,6-7H2,1-5H3
InChIKeyPVURNRLLFVCXFQ-UHFFFAOYSA-N
XLogP4.06
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one (CID 113494203) is 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one is CSC(C)CCn1c(C)cc(C(=O)C(C)Cl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one?
The InChIKey is PVURNRLLFVCXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-9-8-13(14(17)11(3)15)12(4)16(9)7-6-10(2)18-5/h8,10-11H,6-7H2,1-5H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one has a molecular weight of 287.86 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 113494203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).