2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid

C9H16O3S — CID 83908672

IUPAC2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid
SMILESCC1CSCC(C)C1(O)CC(=O)O
InChIInChI=1S/C9H16O3S/c1-6-4-13-5-7(2)9(6,12)3-8(10)11/h6-7,12H,3-5H2,1-2H3,(H,10,11)
InChIKeyXJRDIALMNHPZGW-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.21
Rot. Bonds2

About 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid

2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid (PubChem CID 83908672) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid
PubChem CID83908672
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid
SMILESCC1CSCC(C)C1(O)CC(=O)O
InChIInChI=1S/C9H16O3S/c1-6-4-13-5-7(2)9(6,12)3-8(10)11/h6-7,12H,3-5H2,1-2H3,(H,10,11)
InChIKeyXJRDIALMNHPZGW-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-1,3,5-trimethylpiperidin-4-yl)acetic acid
CID 83908396
2-(3-amino-4-methylthiolan-3-yl)acetic acid
CID 165495135
2-[(1R)-1-amino-2-methylcyclopropyl]acetic acid
CID 171036084
2-[(1S,2S,4S)-1-(aminomethyl)-2,4-dimethylcyclopentyl]acetic acid
CID 20598296
2-(3-hydroxythietan-3-yl)acetic acid
CID 82594638
2-(1-hydroxy-2,2,5-trimethylcyclopentyl)acetic acid
CID 83906993
2-[1-[(3-methylthiomorpholine-4-carbonyl)amino]cyclopentyl]acetic acid
CID 64701330
2-(1-amino-4-methylcyclohexyl)acetic acid
CID 64664304
2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
CID 83908673
2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid
CID 142927950
4-propanoylthiolane-3-carboxylic acid
CID 134192970
2-[(1S,2S)-1-(aminomethyl)-2-methylcyclobutyl]acetic acid
CID 57289063

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid (CID 83908672) is 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid is CC1CSCC(C)C1(O)CC(=O)O.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid?
The InChIKey is XJRDIALMNHPZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6-4-13-5-7(2)9(6,12)3-8(10)11/h6-7,12H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid?
2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid has a molecular weight of 204.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid is sourced from PubChem (CID 83908672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).