N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine

C14H28N2O2S2 — CID 51359590

IUPACN-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine
SMILESCC(C)N(C[C@@H]1CSCCS(=O)(=O)N1)C1CCCCC1
InChIInChI=1S/C14H28N2O2S2/c1-12(2)16(14-6-4-3-5-7-14)10-13-11-19-8-9-20(17,18)15-13/h12-15H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyATSHUIKJJQAROT-CYBMUJFWSA-N
MW320.52 g/mol
LogP2.06
Rot. Bonds4

About N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine

N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine (PubChem CID 51359590) has the molecular formula C14H28N2O2S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine
PubChem CID51359590
Molecular FormulaC14H28N2O2S2
Molecular Weight320.52 g/mol
Exact Mass320.16
IUPAC NameN-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine
SMILESCC(C)N(C[C@@H]1CSCCS(=O)(=O)N1)C1CCCCC1
InChIInChI=1S/C14H28N2O2S2/c1-12(2)16(14-6-4-3-5-7-14)10-13-11-19-8-9-20(17,18)15-13/h12-15H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyATSHUIKJJQAROT-CYBMUJFWSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine?
The IUPAC name of N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine (CID 51359590) is N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine.
What is the SMILES notation for N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine?
The canonical SMILES for N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine is CC(C)N(C[C@@H]1CSCCS(=O)(=O)N1)C1CCCCC1.
What is the InChIKey of N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine?
The InChIKey is ATSHUIKJJQAROT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H28N2O2S2/c1-12(2)16(14-6-4-3-5-7-14)10-13-11-19-8-9-20(17,18)15-13/h12-15H,3-11H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine?
N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine has a molecular weight of 320.52 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine is sourced from PubChem (CID 51359590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).