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

C12H18ClNOS — CID 63957827

IUPAC2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone
SMILESCSCCCn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C12H18ClNOS/c1-9-7-11(12(15)8-13)10(2)14(9)5-4-6-16-3/h7H,4-6,8H2,1-3H3
InChIKeyCJYGYYVJWVTUBW-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.28
Rot. Bonds6

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

2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone (PubChem CID 63957827) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone
PubChem CID63957827
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone
SMILESCSCCCn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C12H18ClNOS/c1-9-7-11(12(15)8-13)10(2)14(9)5-4-6-16-3/h7H,4-6,8H2,1-3H3
InChIKeyCJYGYYVJWVTUBW-UHFFFAOYSA-N
XLogP3.28
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.28
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'}

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Related Compounds

methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
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2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone (CID 63957827) is 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone is CSCCCn1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone?
The InChIKey is CJYGYYVJWVTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-9-7-11(12(15)8-13)10(2)14(9)5-4-6-16-3/h7H,4-6,8H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone has a molecular weight of 259.80 g/mol, XLogP of 3.28, 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-methylsulfanylpropyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 63957827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).