(S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide

C12H20F2N2OS — CID 166822416

IUPAC(S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](C#N)C1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-4-6-12(13,14)7-5-9/h9-10,16H,4-7H2,1-3H3/t10-,18+/m1/s1
InChIKeyNSAOVSDOMVRLOG-MGNBDDOMSA-N
MW278.37 g/mol
LogP2.76
Rot. Bonds3

About (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 166822416) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID166822416
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name(S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](C#N)C1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-4-6-12(13,14)7-5-9/h9-10,16H,4-7H2,1-3H3/t10-,18+/m1/s1
InChIKeyNSAOVSDOMVRLOG-MGNBDDOMSA-N
XLogP2.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide (CID 166822416) is (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@H](C#N)C1CCC(F)(F)CC1.
What is the InChIKey of (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is NSAOVSDOMVRLOG-MGNBDDOMSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-4-6-12(13,14)7-5-9/h9-10,16H,4-7H2,1-3H3/t10-,18+/m1/s1.
What are the key properties of (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 278.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166822416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).