2-(3-butan-2-ylthiolan-3-yl)acetic acid

C10H18O2S — CID 83819549

IUPAC2-(3-butan-2-ylthiolan-3-yl)acetic acid
SMILESCCC(C)C1(CC(=O)O)CCSC1
InChIInChI=1S/C10H18O2S/c1-3-8(2)10(6-9(11)12)4-5-13-7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyZUILVOXUTSYQNE-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.63
Rot. Bonds4

About 2-(3-butan-2-ylthiolan-3-yl)acetic acid

2-(3-butan-2-ylthiolan-3-yl)acetic acid (PubChem CID 83819549) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(3-butan-2-ylthiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-butan-2-ylthiolan-3-yl)acetic acid
PubChem CID83819549
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-(3-butan-2-ylthiolan-3-yl)acetic acid
SMILESCCC(C)C1(CC(=O)O)CCSC1
InChIInChI=1S/C10H18O2S/c1-3-8(2)10(6-9(11)12)4-5-13-7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyZUILVOXUTSYQNE-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-ylthiolan-3-yl)acetic acid?
The IUPAC name of 2-(3-butan-2-ylthiolan-3-yl)acetic acid (CID 83819549) is 2-(3-butan-2-ylthiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-butan-2-ylthiolan-3-yl)acetic acid?
The canonical SMILES for 2-(3-butan-2-ylthiolan-3-yl)acetic acid is CCC(C)C1(CC(=O)O)CCSC1.
What is the InChIKey of 2-(3-butan-2-ylthiolan-3-yl)acetic acid?
The InChIKey is ZUILVOXUTSYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-8(2)10(6-9(11)12)4-5-13-7-10/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-butan-2-ylthiolan-3-yl)acetic acid?
2-(3-butan-2-ylthiolan-3-yl)acetic acid has a molecular weight of 202.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-ylthiolan-3-yl)acetic acid is sourced from PubChem (CID 83819549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).