4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid

C8H12F2O2S — CID 130457183

IUPAC4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid
SMILESCOC1(C(=O)S)CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O2S/c1-12-7(6(11)13)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,13)
InChIKeyOXEPZQAKTNFANK-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.04
Rot. Bonds2

About 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid

4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid (PubChem CID 130457183) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid.

Molecular Properties

Compound Name4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid
PubChem CID130457183
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Name4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid
SMILESCOC1(C(=O)S)CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O2S/c1-12-7(6(11)13)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,13)
InChIKeyOXEPZQAKTNFANK-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid?
The IUPAC name of 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid (CID 130457183) is 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid.
What is the SMILES notation for 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid?
The canonical SMILES for 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid is COC1(C(=O)S)CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid?
The InChIKey is OXEPZQAKTNFANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c1-12-7(6(11)13)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,13).
What are the key properties of 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid?
4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid has a molecular weight of 210.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methoxycyclohexane-1-carbothioic S-acid is sourced from PubChem (CID 130457183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).