3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid

C11H20O3S — CID 116520691

IUPAC3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCC1CCC(C)(C)O1)C(=O)O
InChIInChI=1S/C11H20O3S/c1-8(10(12)13)6-15-7-9-4-5-11(2,3)14-9/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyBTRONYWBMGZEBL-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.40
Rot. Bonds5

About 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid

3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 116520691) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID116520691
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCC1CCC(C)(C)O1)C(=O)O
InChIInChI=1S/C11H20O3S/c1-8(10(12)13)6-15-7-9-4-5-11(2,3)14-9/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyBTRONYWBMGZEBL-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442961
3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010962
methyl 2-[1-[(5,5-dimethyloxolan-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776136
5-(1-chloropropan-2-ylsulfanylmethyl)-2,2-dimethyloxolane
CID 116525762
5-(3-chloropropylsulfanylmethyl)-2,2-dimethyloxolane
CID 116525754
2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid
CID 116522786
2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
CID 105354346
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 66364862
3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104889539
5-(3-chloro-2-methylpropyl)-2,2-dimethyloxolane
CID 116525177
(5,5-dimethyloxolan-2-yl)methyl thiocyanate
CID 155418417
2-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenol
CID 116523197

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 116520691) is 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCC1CCC(C)(C)O1)C(=O)O.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is BTRONYWBMGZEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-8(10(12)13)6-15-7-9-4-5-11(2,3)14-9/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid?
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 232.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 116520691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).