2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone

C13H16ClNOS — CID 106432202

IUPAC2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone
SMILESC#CCSCCn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H16ClNOS/c1-4-6-17-7-5-15-10(2)8-12(11(15)3)13(16)9-14/h1,8H,5-7,9H2,2-3H3
InChIKeyFHNUDWHVFHDOHZ-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.89
Rot. Bonds6

About 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone (PubChem CID 106432202) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone
PubChem CID106432202
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone
SMILESC#CCSCCn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H16ClNOS/c1-4-6-17-7-5-15-10(2)8-12(11(15)3)13(16)9-14/h1,8H,5-7,9H2,2-3H3
InChIKeyFHNUDWHVFHDOHZ-UHFFFAOYSA-N
XLogP2.89
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 106432200
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2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
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methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
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2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
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2-chloro-1-[1-[2-(cyclopenten-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
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3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
CID 116791144
2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 63280725
2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 54962460
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone (CID 106432202) is 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone is C#CCSCCn1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone?
The InChIKey is FHNUDWHVFHDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-4-6-17-7-5-15-10(2)8-12(11(15)3)13(16)9-14/h1,8H,5-7,9H2,2-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone has a molecular weight of 269.80 g/mol, XLogP of 2.89, 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-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 106432202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).