2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid

C9H16O3S — CID 83908673

IUPAC2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
SMILESCC1(C)CSCCC1(O)CC(=O)O
InChIInChI=1S/C9H16O3S/c1-8(2)6-13-4-3-9(8,12)5-7(10)11/h12H,3-6H2,1-2H3,(H,10,11)
InChIKeyOZEQUFGVTJRDLW-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds2

About 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid

2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid (PubChem CID 83908673) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
PubChem CID83908673
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
SMILESCC1(C)CSCCC1(O)CC(=O)O
InChIInChI=1S/C9H16O3S/c1-8(2)6-13-4-3-9(8,12)5-7(10)11/h12H,3-6H2,1-2H3,(H,10,11)
InChIKeyOZEQUFGVTJRDLW-UHFFFAOYSA-N
XLogP1.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955999
4-(aminomethyl)-3,3-dimethylthian-4-ol
CID 83906129
2-[3-(2-aminopropan-2-yl)thiolan-3-yl]acetic acid
CID 66089316
2-[3-(aminomethyl)thiolan-3-yl]acetic acid
CID 66098933
2-(3-butan-2-ylthiolan-3-yl)acetic acid
CID 83819549
2-(3-hydroxythietan-3-yl)acetic acid
CID 82594638
4-(carboxymethyl)thiane-4-carboxylic acid
CID 83681468
2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid
CID 66089784
2-(3-piperidin-1-ylthiolan-3-yl)acetic acid
CID 64527014
3-methoxy-4,4-dimethylthiane-3-carboxylic acid
CID 116769535
2-[(2S)-2-methylthiolan-2-yl]acetic acid
CID 129363672
2-[3-(1-fluoroethyl)thian-3-yl]acetic acid
CID 115024732

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid (CID 83908673) is 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid is CC1(C)CSCCC1(O)CC(=O)O.
What is the InChIKey of 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid?
The InChIKey is OZEQUFGVTJRDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(2)6-13-4-3-9(8,12)5-7(10)11/h12H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid?
2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid has a molecular weight of 204.29 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid is sourced from PubChem (CID 83908673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).