3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid

C11H18O4S — CID 79905063

IUPAC3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSC1CCOC2(CCOC2)C1
InChIInChI=1S/C11H18O4S/c12-10(13)2-6-16-9-1-4-15-11(7-9)3-5-14-8-11/h9H,1-8H2,(H,12,13)
InChIKeyYEACMIHKTUQQOY-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.53
Rot. Bonds4

About 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid

3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid (PubChem CID 79905063) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
PubChem CID79905063
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSC1CCOC2(CCOC2)C1
InChIInChI=1S/C11H18O4S/c12-10(13)2-6-16-9-1-4-15-11(7-9)3-5-14-8-11/h9H,1-8H2,(H,12,13)
InChIKeyYEACMIHKTUQQOY-UHFFFAOYSA-N
XLogP1.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-4-yl]propanoic acid
CID 79901129
2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)azetidin-3-yl]acetic acid
CID 79893611
2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 79899396
1-cyclopropyl-2-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79894036
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
4-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-2-one
CID 79923487
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid
CID 81230785
1-cyclopropyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 79924083
9-methyl-2,6-dioxaspiro[4.5]decane
CID 177019737
(5S,9S)-2,6-dioxaspiro[4.5]decan-9-ol
CID 95335760
2-[2,6-dioxaspiro[4.5]decan-9-yl(propan-2-yl)amino]acetic acid
CID 79894733
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)piperazin-1-yl]acetic acid
CID 79894117

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid?
The IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid (CID 79905063) is 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid is O=C(O)CCSC1CCOC2(CCOC2)C1.
What is the InChIKey of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid?
The InChIKey is YEACMIHKTUQQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c12-10(13)2-6-16-9-1-4-15-11(7-9)3-5-14-8-11/h9H,1-8H2,(H,12,13).
What are the key properties of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid?
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid is sourced from PubChem (CID 79905063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).