2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid

C14H25NO4S — CID 65240688

IUPAC2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid
SMILESCN(C1CCS(=O)(=O)CC1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4S/c1-15(12-5-9-20(18,19)10-6-12)14(11-13(16)17)7-3-2-4-8-14/h12H,2-11H2,1H3,(H,16,17)
InChIKeyNLXXAURNCROCTI-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.67
Rot. Bonds4

About 2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid

2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid (PubChem CID 65240688) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid
PubChem CID65240688
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid
SMILESCN(C1CCS(=O)(=O)CC1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4S/c1-15(12-5-9-20(18,19)10-6-12)14(11-13(16)17)7-3-2-4-8-14/h12H,2-11H2,1H3,(H,16,17)
InChIKeyNLXXAURNCROCTI-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid (CID 65240688) is 2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid is CN(C1CCS(=O)(=O)CC1)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(1,1-dioxothian-4-yl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is NLXXAURNCROCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-15(12-5-9-20(18,19)10-6-12)14(11-13(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-4-yl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(1,1-dioxothian-4-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-4-yl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 65240688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).