3-methyl-2-(thiolan-3-ylmethyl)butanoic acid

C10H18O2S — CID 115022743

IUPAC3-methyl-2-(thiolan-3-ylmethyl)butanoic acid
SMILESCC(C)C(CC1CCSC1)C(=O)O
InChIInChI=1S/C10H18O2S/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyJZZFRFDFQPYFAW-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.49
Rot. Bonds4

About 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid

3-methyl-2-(thiolan-3-ylmethyl)butanoic acid (PubChem CID 115022743) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(thiolan-3-ylmethyl)butanoic acid
PubChem CID115022743
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-methyl-2-(thiolan-3-ylmethyl)butanoic acid
SMILESCC(C)C(CC1CCSC1)C(=O)O
InChIInChI=1S/C10H18O2S/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyJZZFRFDFQPYFAW-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
(3S)-3-(2-methylpropyl)thiolane
CID 89392788
2-(aminomethyl)-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107296178
2-methyl-3-(thiolan-3-yl)propan-1-amine
CID 117104663
1-(thiolan-3-yl)propan-2-one
CID 82651393
2-(thiolan-3-ylmethylamino)butanoic acid
CID 107295403
2-[propan-2-yl(thiolan-3-ylmethyl)amino]acetic acid
CID 107133659
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107295512
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid?
The IUPAC name of 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid (CID 115022743) is 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid is CC(C)C(CC1CCSC1)C(=O)O.
What is the InChIKey of 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid?
The InChIKey is JZZFRFDFQPYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h7-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid?
3-methyl-2-(thiolan-3-ylmethyl)butanoic acid has a molecular weight of 202.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiolan-3-ylmethyl)butanoic acid is sourced from PubChem (CID 115022743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).