N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine

C12H26N2O2S — CID 114083784

IUPACN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine
SMILESCCC(C)NCC(C)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-4-11(2)13-10-12(3)14-6-5-8-17(15,16)9-7-14/h11-13H,4-10H2,1-3H3
InChIKeyRYJGOZWZVNUSBX-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.88
Rot. Bonds5

About N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine

N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine (PubChem CID 114083784) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine
PubChem CID114083784
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine
SMILESCCC(C)NCC(C)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-4-11(2)13-10-12(3)14-6-5-8-17(15,16)9-7-14/h11-13H,4-10H2,1-3H3
InChIKeyRYJGOZWZVNUSBX-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine
CID 114083772
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methylpropan-1-amine
CID 62433248
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]cyclopentanamine
CID 62568806
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]cyclohexanamine
CID 62568807
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pentan-1-amine
CID 62568280
2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile
CID 105352567
N-(1-ethylsulfonylpropan-2-yl)-2-piperidin-1-ylpropan-1-amine
CID 113350724
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 62432350
2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
CID 43581307
3-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-ol
CID 104550741
3-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-amine
CID 60914870
1,1-dioxo-N-(2-piperidin-1-ylpropyl)thian-3-amine
CID 63921831

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine (CID 114083784) is N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine is CCC(C)NCC(C)N1CCCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine?
The InChIKey is RYJGOZWZVNUSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-4-11(2)13-10-12(3)14-6-5-8-17(15,16)9-7-14/h11-13H,4-10H2,1-3H3.
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine?
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine has a molecular weight of 262.42 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine is sourced from PubChem (CID 114083784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).