1-methyl-2-(phenylsulfanylmethyl)pyrrole

C12H13NS — CID 14249542

IUPAC1-methyl-2-(phenylsulfanylmethyl)pyrrole
SMILESCn1cccc1CSc1ccccc1
InChIInChI=1S/C12H13NS/c1-13-9-5-6-11(13)10-14-12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKeyOQZMEMVOXQWSNQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.32
Rot. Bonds3

About 1-methyl-2-(phenylsulfanylmethyl)pyrrole

1-methyl-2-(phenylsulfanylmethyl)pyrrole (PubChem CID 14249542) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-methyl-2-(phenylsulfanylmethyl)pyrrole.

Molecular Properties

Compound Name1-methyl-2-(phenylsulfanylmethyl)pyrrole
PubChem CID14249542
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name1-methyl-2-(phenylsulfanylmethyl)pyrrole
SMILESCn1cccc1CSc1ccccc1
InChIInChI=1S/C12H13NS/c1-13-9-5-6-11(13)10-14-12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKeyOQZMEMVOXQWSNQ-UHFFFAOYSA-N
XLogP3.32
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene
CID 10662954
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
ethylsulfanylbenzene;dihydrochloride
CID 18353835
N,N-dimethyl-2-(1-methylpyrrol-2-yl)ethanamine
CID 10419371
N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767382
2-hydroxy-3-(1-methylpyrrol-2-yl)-1-phenylpropan-1-one
CID 57094994
1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium
CID 122375697
N-methoxy-1-(1-methylpyrrol-2-yl)methanamine
CID 82706215
(2S)-2-amino-N-[(1-methylpyrrol-2-yl)methyl]-2-phenylacetamide
CID 114186160
3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
CID 15673983
2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]ethanol
CID 110880251
N-[2-(1-methylpyrrol-2-yl)ethyl]-1-phenylmethanesulfonamide
CID 14152355

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(phenylsulfanylmethyl)pyrrole?
The IUPAC name of 1-methyl-2-(phenylsulfanylmethyl)pyrrole (CID 14249542) is 1-methyl-2-(phenylsulfanylmethyl)pyrrole.
What is the SMILES notation for 1-methyl-2-(phenylsulfanylmethyl)pyrrole?
The canonical SMILES for 1-methyl-2-(phenylsulfanylmethyl)pyrrole is Cn1cccc1CSc1ccccc1.
What is the InChIKey of 1-methyl-2-(phenylsulfanylmethyl)pyrrole?
The InChIKey is OQZMEMVOXQWSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-13-9-5-6-11(13)10-14-12-7-3-2-4-8-12/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-2-(phenylsulfanylmethyl)pyrrole?
1-methyl-2-(phenylsulfanylmethyl)pyrrole has a molecular weight of 203.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(phenylsulfanylmethyl)pyrrole is sourced from PubChem (CID 14249542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).