4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C14H21NO3S — CID 106499635

IUPAC4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H21NO3S/c1-10-4-7-19-12(10)8-15-9-14(18)5-2-11(3-6-14)13(16)17/h4,7,11,15,18H,2-3,5-6,8-9H2,1H3,(H,16,17)
InChIKeyHQQZUIDMHDYQRM-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.15
Rot. Bonds5

About 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499635) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106499635
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H21NO3S/c1-10-4-7-19-12(10)8-15-9-14(18)5-2-11(3-6-14)13(16)17/h4,7,11,15,18H,2-3,5-6,8-9H2,1H3,(H,16,17)
InChIKeyHQQZUIDMHDYQRM-UHFFFAOYSA-N
XLogP2.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106499635) is 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is Cc1ccsc1CNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HQQZUIDMHDYQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-4-7-19-12(10)8-15-9-14(18)5-2-11(3-6-14)13(16)17/h4,7,11,15,18H,2-3,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).