(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid

C8H12O4S — CID 130731604

IUPAC(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)[C@H]1CSCCC12OCCO2
InChIInChI=1S/C8H12O4S/c9-7(10)6-5-13-4-1-8(6)11-2-3-12-8/h6H,1-5H2,(H,9,10)/t6-/m1/s1
InChIKeyOCBDUACINCGEHB-ZCFIWIBFSA-N
MW204.25 g/mol
LogP0.57
Rot. Bonds1

About (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid

(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid (PubChem CID 130731604) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
PubChem CID130731604
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)[C@H]1CSCCC12OCCO2
InChIInChI=1S/C8H12O4S/c9-7(10)6-5-13-4-1-8(6)11-2-3-12-8/h6H,1-5H2,(H,9,10)/t6-/m1/s1
InChIKeyOCBDUACINCGEHB-ZCFIWIBFSA-N
XLogP0.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 22661465
1,4-Dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid
CID 70391316
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid, methyl ester
CID 85594397
1,5-Dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid
CID 91098154
1,4-Dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid
CID 83817933
2-(Thian-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094502
2-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168474
2-[2-(Thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168668
2-[2-Methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168670
2-[2-(Thian-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168766
2-[2-Methyl-2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168768
2-[2-(Thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117169256

Frequently Asked Questions

What is the IUPAC name of (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid?
The IUPAC name of (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid (CID 130731604) is (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid.
What is the SMILES notation for (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid?
The canonical SMILES for (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid is O=C(O)[C@H]1CSCCC12OCCO2.
What is the InChIKey of (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid?
The InChIKey is OCBDUACINCGEHB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12O4S/c9-7(10)6-5-13-4-1-8(6)11-2-3-12-8/h6H,1-5H2,(H,9,10)/t6-/m1/s1.
What are the key properties of (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid?
(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 130731604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).