3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide

C16H32N2O2S — CID 80519793

IUPAC3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)(C)C1CCCN(CCC2CS(=O)(=O)CCN2)CC1
InChIInChI=1S/C16H32N2O2S/c1-16(2,3)14-5-4-9-18(10-6-14)11-7-15-13-21(19,20)12-8-17-15/h14-15,17H,4-13H2,1-3H3
InChIKeyBVYXEQPBJZPHSZ-UHFFFAOYSA-N
MW316.51 g/mol
LogP1.91
Rot. Bonds3

About 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide

3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80519793) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80519793
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Name3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)(C)C1CCCN(CCC2CS(=O)(=O)CCN2)CC1
InChIInChI=1S/C16H32N2O2S/c1-16(2,3)14-5-4-9-18(10-6-14)11-7-15-13-21(19,20)12-8-17-15/h14-15,17H,4-13H2,1-3H3
InChIKeyBVYXEQPBJZPHSZ-UHFFFAOYSA-N
XLogP1.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide (CID 80519793) is 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide is CC(C)(C)C1CCCN(CCC2CS(=O)(=O)CCN2)CC1.
What is the InChIKey of 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BVYXEQPBJZPHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-16(2,3)14-5-4-9-18(10-6-14)11-7-15-13-21(19,20)12-8-17-15/h14-15,17H,4-13H2,1-3H3.
What are the key properties of 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide?
3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 316.51 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80519793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).