3,3-difluorocyclohexane-1-carbonyl isothiocyanate

C8H9F2NOS — CID 130487791

IUPAC3,3-difluorocyclohexane-1-carbonyl isothiocyanate
SMILESO=C(N=C=S)C1CCCC(F)(F)C1
InChIInChI=1S/C8H9F2NOS/c9-8(10)3-1-2-6(4-8)7(12)11-5-13/h6H,1-4H2
InChIKeyJNMSPRNLHCBANJ-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.44
Rot. Bonds1

About 3,3-difluorocyclohexane-1-carbonyl isothiocyanate

3,3-difluorocyclohexane-1-carbonyl isothiocyanate (PubChem CID 130487791) has the molecular formula C8H9F2NOS and a molecular weight of 205.23 g/mol. Its IUPAC name is 3,3-difluorocyclohexane-1-carbonyl isothiocyanate.

Molecular Properties

Compound Name3,3-difluorocyclohexane-1-carbonyl isothiocyanate
PubChem CID130487791
Molecular FormulaC8H9F2NOS
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name3,3-difluorocyclohexane-1-carbonyl isothiocyanate
SMILESO=C(N=C=S)C1CCCC(F)(F)C1
InChIInChI=1S/C8H9F2NOS/c9-8(10)3-1-2-6(4-8)7(12)11-5-13/h6H,1-4H2
InChIKeyJNMSPRNLHCBANJ-UHFFFAOYSA-N
XLogP2.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorocyclohexane-1-carbonyl isothiocyanate?
The IUPAC name of 3,3-difluorocyclohexane-1-carbonyl isothiocyanate (CID 130487791) is 3,3-difluorocyclohexane-1-carbonyl isothiocyanate.
What is the SMILES notation for 3,3-difluorocyclohexane-1-carbonyl isothiocyanate?
The canonical SMILES for 3,3-difluorocyclohexane-1-carbonyl isothiocyanate is O=C(N=C=S)C1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluorocyclohexane-1-carbonyl isothiocyanate?
The InChIKey is JNMSPRNLHCBANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NOS/c9-8(10)3-1-2-6(4-8)7(12)11-5-13/h6H,1-4H2.
What are the key properties of 3,3-difluorocyclohexane-1-carbonyl isothiocyanate?
3,3-difluorocyclohexane-1-carbonyl isothiocyanate has a molecular weight of 205.23 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorocyclohexane-1-carbonyl isothiocyanate is sourced from PubChem (CID 130487791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).