(2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile

C8H12F2N2S — CID 166822412

IUPAC(2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile
SMILESN#C[C@@H](NS)C1CCC(F)(F)CC1
InChIInChI=1S/C8H12F2N2S/c9-8(10)3-1-6(2-4-8)7(5-11)12-13/h6-7,12-13H,1-4H2/t7-/m1/s1
InChIKeyYZAARFMQPZSSOF-SSDOTTSWSA-N
MW206.26 g/mol
LogP2.14
Rot. Bonds2

About (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile

(2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile (PubChem CID 166822412) has the molecular formula C8H12F2N2S and a molecular weight of 206.26 g/mol. Its IUPAC name is (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile
PubChem CID166822412
Molecular FormulaC8H12F2N2S
Molecular Weight206.26 g/mol
Exact Mass206.07
IUPAC Name(2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile
SMILESN#C[C@@H](NS)C1CCC(F)(F)CC1
InChIInChI=1S/C8H12F2N2S/c9-8(10)3-1-6(2-4-8)7(5-11)12-13/h6-7,12-13H,1-4H2/t7-/m1/s1
InChIKeyYZAARFMQPZSSOF-SSDOTTSWSA-N
XLogP2.14
TPSA35.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile?
The IUPAC name of (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile (CID 166822412) is (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile.
What is the SMILES notation for (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile?
The canonical SMILES for (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile is N#C[C@@H](NS)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile?
The InChIKey is YZAARFMQPZSSOF-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12F2N2S/c9-8(10)3-1-6(2-4-8)7(5-11)12-13/h6-7,12-13H,1-4H2/t7-/m1/s1.
What are the key properties of (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile?
(2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile has a molecular weight of 206.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4-difluorocyclohexyl)-2-(sulfanylamino)acetonitrile is sourced from PubChem (CID 166822412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).