(4,4-difluorocyclohexyl)azanium;methanethiol

C7H16F2NS+ — CID 166078171

IUPAC(4,4-difluorocyclohexyl)azanium;methanethiol
SMILESCS.[NH3+]C1CCC(F)(F)CC1
InChIInChI=1S/C6H11F2N.CH4S/c7-6(8)3-1-5(9)2-4-6;1-2/h5H,1-4,9H2;2H,1H3/p+1
InChIKeyDJYQHKXKRBOCCQ-UHFFFAOYSA-O
MW184.27 g/mol
LogP1.35
Rot. Bonds

About (4,4-difluorocyclohexyl)azanium;methanethiol

(4,4-difluorocyclohexyl)azanium;methanethiol (PubChem CID 166078171) has the molecular formula C7H16F2NS+ and a molecular weight of 184.27 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)azanium;methanethiol.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)azanium;methanethiol
PubChem CID166078171
Molecular FormulaC7H16F2NS+
Molecular Weight184.27 g/mol
Exact Mass184.10
IUPAC Name(4,4-difluorocyclohexyl)azanium;methanethiol
SMILESCS.[NH3+]C1CCC(F)(F)CC1
InChIInChI=1S/C6H11F2N.CH4S/c7-6(8)3-1-5(9)2-4-6;1-2/h5H,1-4,9H2;2H,1H3/p+1
InChIKeyDJYQHKXKRBOCCQ-UHFFFAOYSA-O
XLogP1.35
TPSA27.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (4,4-difluorocyclohexyl)azanium;methanethiol?
The IUPAC name of (4,4-difluorocyclohexyl)azanium;methanethiol (CID 166078171) is (4,4-difluorocyclohexyl)azanium;methanethiol.
What is the SMILES notation for (4,4-difluorocyclohexyl)azanium;methanethiol?
The canonical SMILES for (4,4-difluorocyclohexyl)azanium;methanethiol is CS.[NH3+]C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)azanium;methanethiol?
The InChIKey is DJYQHKXKRBOCCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11F2N.CH4S/c7-6(8)3-1-5(9)2-4-6;1-2/h5H,1-4,9H2;2H,1H3/p+1.
What are the key properties of (4,4-difluorocyclohexyl)azanium;methanethiol?
(4,4-difluorocyclohexyl)azanium;methanethiol has a molecular weight of 184.27 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)azanium;methanethiol is sourced from PubChem (CID 166078171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).