2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole

C12H12ClNS — CID 96590696

IUPAC2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole
SMILESCSc1ccc(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C12H12ClNS/c1-15-12-7-6-11(14-12)8-9-2-4-10(13)5-3-9/h2-7,14H,8H2,1H3
InChIKeyRNSFVOIMSBMJAU-UHFFFAOYSA-N
MW237.76 g/mol
LogP3.98
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole

2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole (PubChem CID 96590696) has the molecular formula C12H12ClNS and a molecular weight of 237.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole
PubChem CID96590696
Molecular FormulaC12H12ClNS
Molecular Weight237.76 g/mol
Exact Mass237.04
IUPAC Name2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole
SMILESCSc1ccc(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C12H12ClNS/c1-15-12-7-6-11(14-12)8-9-2-4-10(13)5-3-9/h2-7,14H,8H2,1H3
InChIKeyRNSFVOIMSBMJAU-UHFFFAOYSA-N
XLogP3.98
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridin-2-one
CID 58252401
5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid
CID 96594233
4-[(4-chlorophenyl)methyl]-2-propyl-1H-pyrrole
CID 125482396
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
4-[(4-chlorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazin-2-amine
CID 83083645
4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 159683630
4,6-dichloro-2-[(4-chlorophenyl)methyl]-5-methylpyrimidine
CID 63612652
[4-[(4-chlorophenyl)methyl]phenyl]methanol
CID 22408254
2-[(4-chlorophenyl)methyl]-6-oxo-1H-pyridine-4-carboxylic acid
CID 71212307
1-[(4-chlorophenyl)methyl]-2-ethyl-4-methyl-5-methylsulfanylbenzene
CID 143979582
5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one
CID 3842739
1-chloro-4-[2-(4-methylsulfanylphenyl)ethoxy]benzene
CID 142678583

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole (CID 96590696) is 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole is CSc1ccc(Cc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole?
The InChIKey is RNSFVOIMSBMJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS/c1-15-12-7-6-11(14-12)8-9-2-4-10(13)5-3-9/h2-7,14H,8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole?
2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole has a molecular weight of 237.76 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-methylsulfanyl-1H-pyrrole is sourced from PubChem (CID 96590696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).