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

C9H16O2S — CID 15179470

IUPAC2-(4,4-dimethylthian-2-yl)acetic acid
SMILESCC1(C)CCSC(CC(=O)O)C1
InChIInChI=1S/C9H16O2S/c1-9(2)3-4-12-7(6-9)5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyODHKPLLJDFHROJ-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.38
Rot. Bonds2

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

2-(4,4-dimethylthian-2-yl)acetic acid (PubChem CID 15179470) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-(4,4-dimethylthian-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-dimethylthian-2-yl)acetic acid
PubChem CID15179470
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-(4,4-dimethylthian-2-yl)acetic acid
SMILESCC1(C)CCSC(CC(=O)O)C1
InChIInChI=1S/C9H16O2S/c1-9(2)3-4-12-7(6-9)5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyODHKPLLJDFHROJ-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylthian-2-yl)acetic acid?
The IUPAC name of 2-(4,4-dimethylthian-2-yl)acetic acid (CID 15179470) is 2-(4,4-dimethylthian-2-yl)acetic acid.
What is the SMILES notation for 2-(4,4-dimethylthian-2-yl)acetic acid?
The canonical SMILES for 2-(4,4-dimethylthian-2-yl)acetic acid is CC1(C)CCSC(CC(=O)O)C1.
What is the InChIKey of 2-(4,4-dimethylthian-2-yl)acetic acid?
The InChIKey is ODHKPLLJDFHROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-9(2)3-4-12-7(6-9)5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(4,4-dimethylthian-2-yl)acetic acid?
2-(4,4-dimethylthian-2-yl)acetic acid has a molecular weight of 188.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylthian-2-yl)acetic acid is sourced from PubChem (CID 15179470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).