3-methyl-3-(thian-4-yl)butanoic acid

C10H18O2S — CID 83819551

IUPAC3-methyl-3-(thian-4-yl)butanoic acid
SMILESCC(C)(CC(=O)O)C1CCSCC1
InChIInChI=1S/C10H18O2S/c1-10(2,7-9(11)12)8-3-5-13-6-4-8/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyHRZNRARQKQMENW-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.63
Rot. Bonds3

About 3-methyl-3-(thian-4-yl)butanoic acid

3-methyl-3-(thian-4-yl)butanoic acid (PubChem CID 83819551) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-methyl-3-(thian-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(thian-4-yl)butanoic acid
PubChem CID83819551
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-methyl-3-(thian-4-yl)butanoic acid
SMILESCC(C)(CC(=O)O)C1CCSCC1
InChIInChI=1S/C10H18O2S/c1-10(2,7-9(11)12)8-3-5-13-6-4-8/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyHRZNRARQKQMENW-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethylcyclohexyl)-3-methylbutanoic acid
CID 81004196
3-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 119030188
2-(thian-4-ylamino)acetic acid
CID 43511382
2-hydroxy-2-(thian-4-yl)butanoic acid
CID 79303672
3-cyclopropyl-3-methylbutanamide
CID 119056827
3-amino-3-cyclopentylbutanoic acid
CID 55295139
(3R)-3-amino-3-cyclopentylbutanoic acid
CID 55294909
3-(thian-4-yl)propanoic acid
CID 82411342
1,1-difluoro-1-(thian-4-yl)propan-2-one
CID 105448164
3-cyclohexyl-3-(dimethylamino)butanoic acid
CID 64527768
tert-butyl 3-cyclopropyl-3-methylbutanoate
CID 123397045
3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 62934719

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(thian-4-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(thian-4-yl)butanoic acid (CID 83819551) is 3-methyl-3-(thian-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(thian-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(thian-4-yl)butanoic acid is CC(C)(CC(=O)O)C1CCSCC1.
What is the InChIKey of 3-methyl-3-(thian-4-yl)butanoic acid?
The InChIKey is HRZNRARQKQMENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-10(2,7-9(11)12)8-3-5-13-6-4-8/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-3-(thian-4-yl)butanoic acid?
3-methyl-3-(thian-4-yl)butanoic acid has a molecular weight of 202.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(thian-4-yl)butanoic acid is sourced from PubChem (CID 83819551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).