2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate

C9H14O5S — CID 117062552

IUPAC2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
SMILESO=C(OCCO)C1CSCC12OCCO2
InChIInChI=1S/C9H14O5S/c10-1-2-12-8(11)7-5-15-6-9(7)13-3-4-14-9/h7,10H,1-6H2
InChIKeyOFEDXPDNKDVJFV-UHFFFAOYSA-N
MW234.27 g/mol
LogP-0.37
Rot. Bonds3

About 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate

2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate (PubChem CID 117062552) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
PubChem CID117062552
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
SMILESO=C(OCCO)C1CSCC12OCCO2
InChIInChI=1S/C9H14O5S/c10-1-2-12-8(11)7-5-15-6-9(7)13-3-4-14-9/h7,10H,1-6H2
InChIKeyOFEDXPDNKDVJFV-UHFFFAOYSA-N
XLogP-0.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 21276506
Methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 15150363
1,4-Dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid
CID 83817933
2-(Thiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094420
2-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168374

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate (CID 117062552) is 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate is O=C(OCCO)C1CSCC12OCCO2.
What is the InChIKey of 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The InChIKey is OFEDXPDNKDVJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c10-1-2-12-8(11)7-5-15-6-9(7)13-3-4-14-9/h7,10H,1-6H2.
What are the key properties of 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate has a molecular weight of 234.27 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 117062552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).