N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide

C13H26N2OS — CID 87653070

IUPACN-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide
SMILESCC[C@@H](C)CC[C@@](C)(C#N)NS(=O)CC(C)C
InChIInChI=1S/C13H26N2OS/c1-6-12(4)7-8-13(5,10-14)15-17(16)9-11(2)3/h11-12,15H,6-9H2,1-5H3/t12-,13+,17?/m1/s1
InChIKeyCTNPHDRCJZKPEB-LABGONDVSA-N
MW258.43 g/mol
LogP3.00
Rot. Bonds8

About N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide

N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide (PubChem CID 87653070) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide.

Molecular Properties

Compound NameN-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide
PubChem CID87653070
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC NameN-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide
SMILESCC[C@@H](C)CC[C@@](C)(C#N)NS(=O)CC(C)C
InChIInChI=1S/C13H26N2OS/c1-6-12(4)7-8-13(5,10-14)15-17(16)9-11(2)3/h11-12,15H,6-9H2,1-5H3/t12-,13+,17?/m1/s1
InChIKeyCTNPHDRCJZKPEB-LABGONDVSA-N
XLogP3.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide?
The IUPAC name of N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide (CID 87653070) is N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide.
What is the SMILES notation for N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide?
The canonical SMILES for N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide is CC[C@@H](C)CC[C@@](C)(C#N)NS(=O)CC(C)C.
What is the InChIKey of N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide?
The InChIKey is CTNPHDRCJZKPEB-LABGONDVSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-6-12(4)7-8-13(5,10-14)15-17(16)9-11(2)3/h11-12,15H,6-9H2,1-5H3/t12-,13+,17?/m1/s1.
What are the key properties of N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide?
N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide has a molecular weight of 258.43 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-2-cyano-5-methylheptan-2-yl]-2-methylpropane-1-sulfinamide is sourced from PubChem (CID 87653070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).