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

C16H27ClN2OS — CID 89153264

IUPAC1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
SMILESOC1(C(CN2CCNCC2)C2=CCC(Cl)S2)CCCCC1
InChIInChI=1S/C16H27ClN2OS/c17-15-5-4-14(21-15)13(12-19-10-8-18-9-11-19)16(20)6-2-1-3-7-16/h4,13,15,18,20H,1-3,5-12H2
InChIKeyQWEUDYMYSFVQQQ-UHFFFAOYSA-N
MW330.93 g/mol
LogP2.79
Rot. Bonds4

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

1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol (PubChem CID 89153264) has the molecular formula C16H27ClN2OS and a molecular weight of 330.93 g/mol. Its IUPAC name is 1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
PubChem CID89153264
Molecular FormulaC16H27ClN2OS
Molecular Weight330.93 g/mol
Exact Mass330.15
IUPAC Name1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
SMILESOC1(C(CN2CCNCC2)C2=CCC(Cl)S2)CCCCC1
InChIInChI=1S/C16H27ClN2OS/c17-15-5-4-14(21-15)13(12-19-10-8-18-9-11-19)16(20)6-2-1-3-7-16/h4,13,15,18,20H,1-3,5-12H2
InChIKeyQWEUDYMYSFVQQQ-UHFFFAOYSA-N
XLogP2.79
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.93
LogP ≤ 52.79
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-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol (CID 89153264) is 1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol is OC1(C(CN2CCNCC2)C2=CCC(Cl)S2)CCCCC1.
What is the InChIKey of 1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
The InChIKey is QWEUDYMYSFVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2OS/c17-15-5-4-14(21-15)13(12-19-10-8-18-9-11-19)16(20)6-2-1-3-7-16/h4,13,15,18,20H,1-3,5-12H2.
What are the key properties of 1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol?
1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol has a molecular weight of 330.93 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-2,3-dihydrothiophen-5-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol is sourced from PubChem (CID 89153264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).