(1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone

C13H13NOS — CID 14289881

IUPAC(1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone
SMILESCSc1c(C(=O)c2ccccc2)ccn1C
InChIInChI=1S/C13H13NOS/c1-14-9-8-11(13(14)16-2)12(15)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyMEJXDITXPJCLDQ-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.98
Rot. Bonds3

About (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone

(1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone (PubChem CID 14289881) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone
PubChem CID14289881
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name(1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone
SMILESCSc1c(C(=O)c2ccccc2)ccn1C
InChIInChI=1S/C13H13NOS/c1-14-9-8-11(13(14)16-2)12(15)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyMEJXDITXPJCLDQ-UHFFFAOYSA-N
XLogP2.98
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
(4-fluoro-2-methylsulfanylphenyl)-phenylmethanone
CID 70476980
(2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone
CID 102140254
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
[2-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]phenyl]-phenylmethanone
CID 21328843
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
acetic acid;diphenylmethanone;hydrate
CID 161284686

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone?
The IUPAC name of (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone (CID 14289881) is (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone.
What is the SMILES notation for (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone?
The canonical SMILES for (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone is CSc1c(C(=O)c2ccccc2)ccn1C.
What is the InChIKey of (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone?
The InChIKey is MEJXDITXPJCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-14-9-8-11(13(14)16-2)12(15)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone?
(1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone has a molecular weight of 231.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-methylsulfanylpyrrol-3-yl)-phenylmethanone is sourced from PubChem (CID 14289881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).