4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol

C12H18ClNOS — CID 106127324

IUPAC4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNCc2cc(Cl)cs2)CC1
InChIInChI=1S/C12H18ClNOS/c13-10-5-12(16-8-10)7-14-6-9-1-3-11(15)4-2-9/h5,8-9,11,14-15H,1-4,6-7H2
InChIKeyCPSXEMAEQZGUAL-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.04
Rot. Bonds4

About 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol

4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 106127324) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
PubChem CID106127324
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNCc2cc(Cl)cs2)CC1
InChIInChI=1S/C12H18ClNOS/c13-10-5-12(16-8-10)7-14-6-9-1-3-11(15)4-2-9/h5,8-9,11,14-15H,1-4,6-7H2
InChIKeyCPSXEMAEQZGUAL-UHFFFAOYSA-N
XLogP3.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol (CID 106127324) is 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol is OC1CCC(CNCc2cc(Cl)cs2)CC1.
What is the InChIKey of 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is CPSXEMAEQZGUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c13-10-5-12(16-8-10)7-14-6-9-1-3-11(15)4-2-9/h5,8-9,11,14-15H,1-4,6-7H2.
What are the key properties of 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol?
4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 259.80 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106127324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).