4-(carboxymethyl)thiane-4-carboxylic acid

C8H12O4S — CID 83681468

IUPAC4-(carboxymethyl)thiane-4-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)CCSCC1
InChIInChI=1S/C8H12O4S/c9-6(10)5-8(7(11)12)1-3-13-4-2-8/h1-5H2,(H,9,10)(H,11,12)
InChIKeyRPEIOONRQRWUHP-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.06
Rot. Bonds3

About 4-(carboxymethyl)thiane-4-carboxylic acid

4-(carboxymethyl)thiane-4-carboxylic acid (PubChem CID 83681468) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-(carboxymethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethyl)thiane-4-carboxylic acid
PubChem CID83681468
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name4-(carboxymethyl)thiane-4-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)CCSCC1
InChIInChI=1S/C8H12O4S/c9-6(10)5-8(7(11)12)1-3-13-4-2-8/h1-5H2,(H,9,10)(H,11,12)
InChIKeyRPEIOONRQRWUHP-UHFFFAOYSA-N
XLogP1.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(carboxymethyl)cyclotridecane-1-carboxylic acid
CID 18620498
1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 176916515
1-(carboxymethyl)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 90414341
3-(2-hydroxypropyl)thiolane-3-carboxylic acid
CID 115018284
2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
CID 83908673
2-[3-(aminomethyl)thiolan-3-yl]acetic acid
CID 66098933
2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955999
2-[3-(2-aminopropan-2-yl)thiolan-3-yl]acetic acid
CID 66089316
2-[4-(benzylamino)thian-4-yl]acetic acid
CID 83693744
1-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylic acid
CID 59620516
1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxylic acid
CID 147822752
2-(3-hydroxythietan-3-yl)acetic acid
CID 82594638

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)thiane-4-carboxylic acid?
The IUPAC name of 4-(carboxymethyl)thiane-4-carboxylic acid (CID 83681468) is 4-(carboxymethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(carboxymethyl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(carboxymethyl)thiane-4-carboxylic acid is O=C(O)CC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-(carboxymethyl)thiane-4-carboxylic acid?
The InChIKey is RPEIOONRQRWUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-6(10)5-8(7(11)12)1-3-13-4-2-8/h1-5H2,(H,9,10)(H,11,12).
What are the key properties of 4-(carboxymethyl)thiane-4-carboxylic acid?
4-(carboxymethyl)thiane-4-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 83681468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).