2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid

C14H22O5S2 — CID 79900586

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid
SMILESO=C(O)C(C1CCOC2(CCSC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S2/c15-13(16)12(11-2-6-21(17,18)8-11)10-1-4-19-14(7-10)3-5-20-9-14/h10-12H,1-9H2,(H,15,16)
InChIKeyFCOQKPKYPNVXRK-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.42
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid

2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid (PubChem CID 79900586) has the molecular formula C14H22O5S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid
PubChem CID79900586
Molecular FormulaC14H22O5S2
Molecular Weight334.46 g/mol
Exact Mass334.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid
SMILESO=C(O)C(C1CCOC2(CCSC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S2/c15-13(16)12(11-2-6-21(17,18)8-11)10-1-4-19-14(7-10)3-5-20-9-14/h10-12H,1-9H2,(H,15,16)
InChIKeyFCOQKPKYPNVXRK-UHFFFAOYSA-N
XLogP1.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid (CID 79900586) is 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid is O=C(O)C(C1CCOC2(CCSC2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid?
The InChIKey is FCOQKPKYPNVXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S2/c15-13(16)12(11-2-6-21(17,18)8-11)10-1-4-19-14(7-10)3-5-20-9-14/h10-12H,1-9H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid has a molecular weight of 334.46 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid is sourced from PubChem (CID 79900586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).