acetic acid;3,3-difluorocyclobutane-1-thiol

C6H10F2O2S — CID 175132258

IUPACacetic acid;3,3-difluorocyclobutane-1-thiol
SMILESCC(=O)O.FC1(F)CC(S)C1
InChIInChI=1S/C4H6F2S.C2H4O2/c5-4(6)1-3(7)2-4;1-2(3)4/h3,7H,1-2H2;1H3,(H,3,4)
InChIKeyCIJXMPHRBMQLBG-UHFFFAOYSA-N
MW184.21 g/mol
LogP1.80
Rot. Bonds

About acetic acid;3,3-difluorocyclobutane-1-thiol

acetic acid;3,3-difluorocyclobutane-1-thiol (PubChem CID 175132258) has the molecular formula C6H10F2O2S and a molecular weight of 184.21 g/mol. Its IUPAC name is acetic acid;3,3-difluorocyclobutane-1-thiol.

Molecular Properties

Compound Nameacetic acid;3,3-difluorocyclobutane-1-thiol
PubChem CID175132258
Molecular FormulaC6H10F2O2S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Nameacetic acid;3,3-difluorocyclobutane-1-thiol
SMILESCC(=O)O.FC1(F)CC(S)C1
InChIInChI=1S/C4H6F2S.C2H4O2/c5-4(6)1-3(7)2-4;1-2(3)4/h3,7H,1-2H2;1H3,(H,3,4)
InChIKeyCIJXMPHRBMQLBG-UHFFFAOYSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3,3-difluorocyclobutane-1-thiol?
The IUPAC name of acetic acid;3,3-difluorocyclobutane-1-thiol (CID 175132258) is acetic acid;3,3-difluorocyclobutane-1-thiol.
What is the SMILES notation for acetic acid;3,3-difluorocyclobutane-1-thiol?
The canonical SMILES for acetic acid;3,3-difluorocyclobutane-1-thiol is CC(=O)O.FC1(F)CC(S)C1.
What is the InChIKey of acetic acid;3,3-difluorocyclobutane-1-thiol?
The InChIKey is CIJXMPHRBMQLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2S.C2H4O2/c5-4(6)1-3(7)2-4;1-2(3)4/h3,7H,1-2H2;1H3,(H,3,4).
What are the key properties of acetic acid;3,3-difluorocyclobutane-1-thiol?
acetic acid;3,3-difluorocyclobutane-1-thiol has a molecular weight of 184.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,3-difluorocyclobutane-1-thiol is sourced from PubChem (CID 175132258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).