2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid

C14H25NO4S — CID 65243200

IUPAC2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid
SMILESCN(C1CCCS(=O)(=O)C1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4S/c1-15(12-6-5-9-20(18,19)11-12)14(10-13(16)17)7-3-2-4-8-14/h12H,2-11H2,1H3,(H,16,17)
InChIKeyNTLJELUROUHBSK-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.67
Rot. Bonds4

About 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid

2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid (PubChem CID 65243200) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid
PubChem CID65243200
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid
SMILESCN(C1CCCS(=O)(=O)C1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4S/c1-15(12-6-5-9-20(18,19)11-12)14(10-13(16)17)7-3-2-4-8-14/h12H,2-11H2,1H3,(H,16,17)
InChIKeyNTLJELUROUHBSK-UHFFFAOYSA-N
XLogP1.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4,4-dimethylcyclohexyl)-methylamino]cyclohexyl]acetic acid
CID 65241075
2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid
CID 65243102
2-[1-[methyl-(1-methylazepan-4-yl)amino]cyclohexyl]acetic acid
CID 65242910
2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[3-[cyclopentyl(methyl)amino]azetidin-3-yl]acetic acid
CID 107141497
2-[1-[[cyclopropyl(ethyl)carbamoyl]-methylamino]cyclohexyl]acetic acid
CID 65240704
2-[1-[acetyl(methyl)amino]cyclohexyl]acetic acid
CID 65238588
2-[1-[1-cyclobutylpropan-2-yl(methyl)amino]cyclohexyl]acetic acid
CID 113490296
2-[1-[formyl(methyl)amino]cyclohexyl]acetic acid
CID 65242680
2-[1-[methyl(propanoyl)amino]cyclohexyl]acetic acid
CID 65242914
2-[1-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]cyclohexyl]acetic acid
CID 81368303
4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid
CID 65058631

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid (CID 65243200) is 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid is CN(C1CCCS(=O)(=O)C1)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is NTLJELUROUHBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-15(12-6-5-9-20(18,19)11-12)14(10-13(16)17)7-3-2-4-8-14/h12H,2-11H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid has a molecular weight of 303.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxothian-3-yl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 65243200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).