1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium

C18H20NS+ — CID 1398781

IUPAC1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium
SMILESCc1cc([NH+]2CCCCC2)cc2c1sc1ccccc12
InChIInChI=1S/C18H19NS/c1-13-11-14(19-9-5-2-6-10-19)12-16-15-7-3-4-8-17(15)20-18(13)16/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/p+1
InChIKeyISELMEJFYSGTFJ-UHFFFAOYSA-O
MW282.43 g/mol
LogP4.06
Rot. Bonds1

About 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium

1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium (PubChem CID 1398781) has the molecular formula C18H20NS+ and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium.

Molecular Properties

Compound Name1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium
PubChem CID1398781
Molecular FormulaC18H20NS+
Molecular Weight282.43 g/mol
Exact Mass282.13
IUPAC Name1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium
SMILESCc1cc([NH+]2CCCCC2)cc2c1sc1ccccc12
InChIInChI=1S/C18H19NS/c1-13-11-14(19-9-5-2-6-10-19)12-16-15-7-3-4-8-17(15)20-18(13)16/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/p+1
InChIKeyISELMEJFYSGTFJ-UHFFFAOYSA-O
XLogP4.06
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,4-trimethyldibenzothiophene
CID 15818020
1-(2,3-dimethyldibenzothiophen-4-yl)piperidine
CID 12861826
1-methyldibenzothiophene
CID 23839
4-iodo-2-methyldibenzothiophene
CID 134396873
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
2-iodo-4-methylthioxanthen-9-one
CID 145386741
bis(dibenzothiophene);ethane
CID 143921746
1-methyl-[1]benzothiolo[2,3-c]pyran-3-one
CID 14176043
12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione
CID 141183385
2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250
4,6-dimethyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 167093521
dibenzothiophene;trimethyl-(6-methyldibenzothiophen-4-yl)silane
CID 159143305

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium?
The IUPAC name of 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium (CID 1398781) is 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium.
What is the SMILES notation for 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium?
The canonical SMILES for 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium is Cc1cc([NH+]2CCCCC2)cc2c1sc1ccccc12.
What is the InChIKey of 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium?
The InChIKey is ISELMEJFYSGTFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19NS/c1-13-11-14(19-9-5-2-6-10-19)12-16-15-7-3-4-8-17(15)20-18(13)16/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/p+1.
What are the key properties of 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium?
1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium has a molecular weight of 282.43 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyldibenzothiophen-2-yl)piperidin-1-ium is sourced from PubChem (CID 1398781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).