1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride

C21H26ClNO2S — CID 12734170

IUPAC1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride
SMILESCOc1ccc2c(c1)C(SCCN1CCCCC1)c1ccccc1O2.Cl
InChIInChI=1S/C21H25NO2S.ClH/c1-23-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)24-20)25-14-13-22-11-5-2-6-12-22;/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3;1H
InChIKeyOMMRWQJZAJEDIV-UHFFFAOYSA-N
MW391.96 g/mol
LogP5.53
Rot. Bonds5

About 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride

1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride (PubChem CID 12734170) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride
PubChem CID12734170
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride
SMILESCOc1ccc2c(c1)C(SCCN1CCCCC1)c1ccccc1O2.Cl
InChIInChI=1S/C21H25NO2S.ClH/c1-23-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)24-20)25-14-13-22-11-5-2-6-12-22;/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3;1H
InChIKeyOMMRWQJZAJEDIV-UHFFFAOYSA-N
XLogP5.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Piperidine, 4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methyl-
CID 10287037
1-Methyl-4-xanthen-9-ylidene-piperidine
CID 10039173
1''-(2,4-Difluorophenethyl)-6-methoxyspiro[chroman-2,4''-piperidine]
CID 44364616
4-[(1'-Cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide
CID 56835087
4-(1'-Cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide
CID 56835088
1'-Cyclobutyl-6-(thian-4-ylmethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 57391842
3-(1'-Cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide
CID 57393572
1'-Cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 57397054
1'-Cyclobutyl-6-(thiolan-3-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 57400499
6-(5-(((1R,9aR)-octahydro-1H-quinolizin-1-yl)methylthio)pentyloxy)-2H-chromen-2-one
CID 53305117
1'-Cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 57398827
1'-Cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 57400497

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride?
The IUPAC name of 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride (CID 12734170) is 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride is COc1ccc2c(c1)C(SCCN1CCCCC1)c1ccccc1O2.Cl.
What is the InChIKey of 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride?
The InChIKey is OMMRWQJZAJEDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S.ClH/c1-23-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)24-20)25-14-13-22-11-5-2-6-12-22;/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3;1H.
What are the key properties of 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride?
1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride has a molecular weight of 391.96 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine;hydrochloride is sourced from PubChem (CID 12734170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).