2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid

C14H25NO2S — CID 66422970

IUPAC2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
SMILESCC1(C)CCC(N2CCSCC2CC(=O)O)CC1
InChIInChI=1S/C14H25NO2S/c1-14(2)5-3-11(4-6-14)15-7-8-18-10-12(15)9-13(16)17/h11-12H,3-10H2,1-2H3,(H,16,17)
InChIKeyCMGMRJQPBQMTSQ-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.85
Rot. Bonds3

About 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid

2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66422970) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
PubChem CID66422970
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
SMILESCC1(C)CCC(N2CCSCC2CC(=O)O)CC1
InChIInChI=1S/C14H25NO2S/c1-14(2)5-3-11(4-6-14)15-7-8-18-10-12(15)9-13(16)17/h11-12H,3-10H2,1-2H3,(H,16,17)
InChIKeyCMGMRJQPBQMTSQ-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid (CID 66422970) is 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid is CC1(C)CCC(N2CCSCC2CC(=O)O)CC1.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is CMGMRJQPBQMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-14(2)5-3-11(4-6-14)15-7-8-18-10-12(15)9-13(16)17/h11-12H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 271.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66422970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).