2-(thiolan-3-yl)acetic acid

C6H10O2S — CID 14962808

IUPAC2-(thiolan-3-yl)acetic acid
SMILESO=C(O)CC1CCSC1
InChIInChI=1S/C6H10O2S/c7-6(8)3-5-1-2-9-4-5/h5H,1-4H2,(H,7,8)
InChIKeyCQNGUSHCIYIMRK-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.21
Rot. Bonds2

About 2-(thiolan-3-yl)acetic acid

2-(thiolan-3-yl)acetic acid (PubChem CID 14962808) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 2-(thiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(thiolan-3-yl)acetic acid
PubChem CID14962808
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name2-(thiolan-3-yl)acetic acid
SMILESO=C(O)CC1CCSC1
InChIInChI=1S/C6H10O2S/c7-6(8)3-5-1-2-9-4-5/h5H,1-4H2,(H,7,8)
InChIKeyCQNGUSHCIYIMRK-UHFFFAOYSA-N
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-yl)acetic acid?
The IUPAC name of 2-(thiolan-3-yl)acetic acid (CID 14962808) is 2-(thiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(thiolan-3-yl)acetic acid?
The canonical SMILES for 2-(thiolan-3-yl)acetic acid is O=C(O)CC1CCSC1.
What is the InChIKey of 2-(thiolan-3-yl)acetic acid?
The InChIKey is CQNGUSHCIYIMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c7-6(8)3-5-1-2-9-4-5/h5H,1-4H2,(H,7,8).
What are the key properties of 2-(thiolan-3-yl)acetic acid?
2-(thiolan-3-yl)acetic acid has a molecular weight of 146.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-yl)acetic acid is sourced from PubChem (CID 14962808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).