1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine

C15H21ClN2OS — CID 117497942

IUPAC1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine
SMILESClc1cc(CCN2CCNCC2)ccc1OC1CSC1
InChIInChI=1S/C15H21ClN2OS/c16-14-9-12(3-6-18-7-4-17-5-8-18)1-2-15(14)19-13-10-20-11-13/h1-2,9,13,17H,3-8,10-11H2
InChIKeySDYRRLNCYORTON-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine

1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine (PubChem CID 117497942) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine
PubChem CID117497942
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine
SMILESClc1cc(CCN2CCNCC2)ccc1OC1CSC1
InChIInChI=1S/C15H21ClN2OS/c16-14-9-12(3-6-18-7-4-17-5-8-18)1-2-15(14)19-13-10-20-11-13/h1-2,9,13,17H,3-8,10-11H2
InChIKeySDYRRLNCYORTON-UHFFFAOYSA-N
XLogP2.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chloro-4-ethoxyphenyl)ethyl]piperazine
CID 95472670
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
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1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854
1-[2-(3-chloro-4-propan-2-ylsulfanylphenyl)ethyl]piperazine
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2-methoxy-5-(2-piperazin-1-ylethyl)phenol
CID 83294637
1-[3-[3-chloro-4-(oxan-4-yloxy)phenyl]propyl]pyrrolidine
CID 118058024
4-[(3-chloro-4-cyclopentyloxyphenyl)methyl]piperidine
CID 117474203
4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
CID 117460472
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
CID 82130408
1-[2-[4-(cyclopropylmethoxy)-3-methoxyphenyl]ethyl]piperazine
CID 117469441
2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
CID 117460479

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine?
The IUPAC name of 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine (CID 117497942) is 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine is Clc1cc(CCN2CCNCC2)ccc1OC1CSC1.
What is the InChIKey of 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine?
The InChIKey is SDYRRLNCYORTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c16-14-9-12(3-6-18-7-4-17-5-8-18)1-2-15(14)19-13-10-20-11-13/h1-2,9,13,17H,3-8,10-11H2.
What are the key properties of 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine?
1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine has a molecular weight of 312.87 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine is sourced from PubChem (CID 117497942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).