2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid

C14H23NO4S — CID 79894676

IUPAC2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C1CCOC2(CCOC2)C1
InChIInChI=1S/C14H23NO4S/c16-13(17)7-12-9-20-6-3-15(12)11-1-4-19-14(8-11)2-5-18-10-14/h11-12H,1-10H2,(H,16,17)
InChIKeyCHSBVUUCBNUONQ-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.22
Rot. Bonds3

About 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid

2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 79894676) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid
PubChem CID79894676
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C1CCOC2(CCOC2)C1
InChIInChI=1S/C14H23NO4S/c16-13(17)7-12-9-20-6-3-15(12)11-1-4-19-14(8-11)2-5-18-10-14/h11-12H,1-10H2,(H,16,17)
InChIKeyCHSBVUUCBNUONQ-UHFFFAOYSA-N
XLogP1.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
CID 66422970
2-[4-(oxan-3-yl)thiomorpholin-3-yl]acetic acid
CID 66419999
2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)azetidin-3-yl]acetic acid
CID 79893611
[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidin-2-yl]methanol
CID 79919993
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)piperazin-1-yl]acetic acid
CID 79894117
3-[1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-4-yl]propanoic acid
CID 79901129
[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidin-2-yl]methanamine
CID 79919949
2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid
CID 65067859
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid
CID 79901138
2-[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)piperidin-3-yl]acetic acid
CID 79901134
[(2S)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrrolidin-2-yl]methanol
CID 79919781
1-[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115316834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid (CID 79894676) is 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C1CCOC2(CCOC2)C1.
What is the InChIKey of 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is CHSBVUUCBNUONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c16-13(17)7-12-9-20-6-3-15(12)11-1-4-19-14(8-11)2-5-18-10-14/h11-12H,1-10H2,(H,16,17).
What are the key properties of 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 301.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 79894676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).