5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole

C12H13NOS — CID 141133590

IUPAC5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole
SMILESCOc1cccc(SCC2=CCC=N2)c1
InChIInChI=1S/C12H13NOS/c1-14-11-5-2-6-12(8-11)15-9-10-4-3-7-13-10/h2,4-8H,3,9H2,1H3
InChIKeyNEZHTDAIBGBERC-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.15
Rot. Bonds4

About 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole

5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole (PubChem CID 141133590) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole
PubChem CID141133590
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole
SMILESCOc1cccc(SCC2=CCC=N2)c1
InChIInChI=1S/C12H13NOS/c1-14-11-5-2-6-12(8-11)15-9-10-4-3-7-13-10/h2,4-8H,3,9H2,1H3
InChIKeyNEZHTDAIBGBERC-UHFFFAOYSA-N
XLogP3.15
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 62046322
[4-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]methanamine
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2-(3-methoxyphenyl)sulfanylethanol
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3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 55127840
2-methoxy-1-[(3-methoxyphenyl)sulfanylmethyl]-3-methylbenzene
CID 129214517
2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35042305
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261
3-[(3-methoxyphenyl)sulfanylmethyl]azetidine
CID 115070683
[5-[(3-methoxyphenyl)sulfanylmethyl]pyrazin-2-yl]hydrazine
CID 103062018
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
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CID 65338277

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole?
The IUPAC name of 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole (CID 141133590) is 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole.
What is the SMILES notation for 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole?
The canonical SMILES for 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole is COc1cccc(SCC2=CCC=N2)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole?
The InChIKey is NEZHTDAIBGBERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-14-11-5-2-6-12(8-11)15-9-10-4-3-7-13-10/h2,4-8H,3,9H2,1H3.
What are the key properties of 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole?
5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole has a molecular weight of 219.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole is sourced from PubChem (CID 141133590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).