1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole

C14H15NOS — CID 99964806

IUPAC1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole
SMILESCc1cccc(-n2ccc([C@H]3OCCS3)c2)c1
InChIInChI=1S/C14H15NOS/c1-11-3-2-4-13(9-11)15-6-5-12(10-15)14-16-7-8-17-14/h2-6,9-10,14H,7-8H2,1H3/t14-/m0/s1
InChIKeyCDWJKLRFBWELNI-AWEZNQCLSA-N
MW245.35 g/mol
LogP3.55
Rot. Bonds2

About 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole

1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole (PubChem CID 99964806) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole
PubChem CID99964806
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole
SMILESCc1cccc(-n2ccc([C@H]3OCCS3)c2)c1
InChIInChI=1S/C14H15NOS/c1-11-3-2-4-13(9-11)15-6-5-12(10-15)14-16-7-8-17-14/h2-6,9-10,14H,7-8H2,1H3/t14-/m0/s1
InChIKeyCDWJKLRFBWELNI-AWEZNQCLSA-N
XLogP3.55
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-fluorophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132651767
2-[1-(3-chlorophenyl)pyrrol-3-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 132653276
(2R)-2-[1-(2-ethylphenyl)pyrrol-3-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 99965208
(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99965807
(2R)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99965812
4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid
CID 58156749
(2S)-2-[1-(2-ethoxyphenyl)pyrrol-3-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 99965219
(2S)-3-(3-methoxyphenyl)-2-[1-(3-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965415
(2R)-3-(3-methoxyphenyl)-2-[1-(3-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965416
3-(3-methylpyrrol-1-yl)aniline
CID 58945711
7-(3-methylphenyl)-2-oxa-7-azabicyclo[3.2.0]heptan-6-one
CID 15761342
2,5-dimethyl-1-(3-methylphenyl)pyrrolidine
CID 90931230

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole?
The IUPAC name of 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole (CID 99964806) is 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole?
The canonical SMILES for 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole is Cc1cccc(-n2ccc([C@H]3OCCS3)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole?
The InChIKey is CDWJKLRFBWELNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15NOS/c1-11-3-2-4-13(9-11)15-6-5-12(10-15)14-16-7-8-17-14/h2-6,9-10,14H,7-8H2,1H3/t14-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole?
1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole has a molecular weight of 245.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole is sourced from PubChem (CID 99964806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).