1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine

C16H23ClN2S — CID 117495742

IUPAC1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine
SMILESClc1cc(CN2CCNCC2)ccc1C1CCSCC1
InChIInChI=1S/C16H23ClN2S/c17-16-11-13(12-19-7-5-18-6-8-19)1-2-15(16)14-3-9-20-10-4-14/h1-2,11,14,18H,3-10,12H2
InChIKeyVSWKNPRCUXXSML-UHFFFAOYSA-N
MW310.89 g/mol
LogP3.36
Rot. Bonds3

About 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine

1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine (PubChem CID 117495742) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine
PubChem CID117495742
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC Name1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine
SMILESClc1cc(CN2CCNCC2)ccc1C1CCSCC1
InChIInChI=1S/C16H23ClN2S/c17-16-11-13(12-19-7-5-18-6-8-19)1-2-15(16)14-3-9-20-10-4-14/h1-2,11,14,18H,3-10,12H2
InChIKeyVSWKNPRCUXXSML-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280
1-[[4-(thiolan-3-yloxy)phenyl]methyl]piperazine
CID 117446782
1-[[4-(oxan-4-yl)phenyl]methyl]piperazine
CID 117405519
1-[(3,4-dicyclopropyloxyphenyl)methyl]piperazine
CID 166799801
3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117497938
2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol
CID 117358971
1-[[4-(4-methylcyclohexyl)phenyl]methyl]piperazine
CID 117434167
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[[4-(thian-3-yloxy)phenyl]methyl]piperazine
CID 117472448

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine?
The IUPAC name of 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine (CID 117495742) is 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine is Clc1cc(CN2CCNCC2)ccc1C1CCSCC1.
What is the InChIKey of 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine?
The InChIKey is VSWKNPRCUXXSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2S/c17-16-11-13(12-19-7-5-18-6-8-19)1-2-15(16)14-3-9-20-10-4-14/h1-2,11,14,18H,3-10,12H2.
What are the key properties of 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine?
1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine has a molecular weight of 310.89 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(thian-4-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 117495742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).