1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol

C16H26Cl2N2OS — CID 163975917

IUPAC1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
SMILESOC1(C(CN2CCNCC2)C2=C(Cl)SC(Cl)C2)CCCCC1
InChIInChI=1S/C16H26Cl2N2OS/c17-14-10-12(15(18)22-14)13(11-20-8-6-19-7-9-20)16(21)4-2-1-3-5-16/h13-14,19,21H,1-11H2
InChIKeySUCLODSIFUPYKV-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.36
Rot. Bonds4

About 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol

1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol (PubChem CID 163975917) has the molecular formula C16H26Cl2N2OS and a molecular weight of 365.37 g/mol. Its IUPAC name is 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
PubChem CID163975917
Molecular FormulaC16H26Cl2N2OS
Molecular Weight365.37 g/mol
Exact Mass364.11
IUPAC Name1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
SMILESOC1(C(CN2CCNCC2)C2=C(Cl)SC(Cl)C2)CCCCC1
InChIInChI=1S/C16H26Cl2N2OS/c17-14-10-12(15(18)22-14)13(11-20-8-6-19-7-9-20)16(21)4-2-1-3-5-16/h13-14,19,21H,1-11H2
InChIKeySUCLODSIFUPYKV-UHFFFAOYSA-N
XLogP3.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol (CID 163975917) is 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol is OC1(C(CN2CCNCC2)C2=C(Cl)SC(Cl)C2)CCCCC1.
What is the InChIKey of 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The InChIKey is SUCLODSIFUPYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2N2OS/c17-14-10-12(15(18)22-14)13(11-20-8-6-19-7-9-20)16(21)4-2-1-3-5-16/h13-14,19,21H,1-11H2.
What are the key properties of 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol has a molecular weight of 365.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dichloro-2,3-dihydrothiophen-4-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol is sourced from PubChem (CID 163975917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).