3-cyclopropyl-3-(thian-4-yl)propanoic acid

C11H18O2S — CID 112709362

IUPAC3-cyclopropyl-3-(thian-4-yl)propanoic acid
SMILESO=C(O)CC(C1CCSCC1)C1CC1
InChIInChI=1S/C11H18O2S/c12-11(13)7-10(8-1-2-8)9-3-5-14-6-4-9/h8-10H,1-7H2,(H,12,13)
InChIKeyXKZXNEWEWWXIRJ-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.63
Rot. Bonds4

About 3-cyclopropyl-3-(thian-4-yl)propanoic acid

3-cyclopropyl-3-(thian-4-yl)propanoic acid (PubChem CID 112709362) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-cyclopropyl-3-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(thian-4-yl)propanoic acid
PubChem CID112709362
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name3-cyclopropyl-3-(thian-4-yl)propanoic acid
SMILESO=C(O)CC(C1CCSCC1)C1CC1
InChIInChI=1S/C11H18O2S/c12-11(13)7-10(8-1-2-8)9-3-5-14-6-4-9/h8-10H,1-7H2,(H,12,13)
InChIKeyXKZXNEWEWWXIRJ-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(thian-4-yl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(thian-4-yl)propanoic acid (CID 112709362) is 3-cyclopropyl-3-(thian-4-yl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(thian-4-yl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(thian-4-yl)propanoic acid is O=C(O)CC(C1CCSCC1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(thian-4-yl)propanoic acid?
The InChIKey is XKZXNEWEWWXIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c12-11(13)7-10(8-1-2-8)9-3-5-14-6-4-9/h8-10H,1-7H2,(H,12,13).
What are the key properties of 3-cyclopropyl-3-(thian-4-yl)propanoic acid?
3-cyclopropyl-3-(thian-4-yl)propanoic acid has a molecular weight of 214.33 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 3-cyclopropyl-3-(thian-4-yl)propanoic acid is sourced from PubChem (CID 112709362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).