3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine

C12H26N2O2S — CID 114083772

IUPAC3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-3-6-13-7-5-12(2)14-8-4-10-17(15,16)11-9-14/h12-13H,3-11H2,1-2H3
InChIKeyOBWFJIKCEONNRU-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.89
Rot. Bonds6

About 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine

3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine (PubChem CID 114083772) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine
PubChem CID114083772
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-3-6-13-7-5-12(2)14-8-4-10-17(15,16)11-9-14/h12-13H,3-11H2,1-2H3
InChIKeyOBWFJIKCEONNRU-UHFFFAOYSA-N
XLogP0.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N,N-diethyl-propane-1,3-diamine hydrochloride
CID 6603363
N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylpropan-2-amine
CID 51359589
5-Methyl-1lambda6,4-thiazepane-1,1-dione hydrochloride
CID 86775592
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine
CID 649823
3-((3-(Dimethylamino)propyl)amino)tetrahydrothiophene 1,1-dioxide
CID 3131597
N-(1-ethylsulfonylpropan-2-yl)-1-propan-2-ylpiperidin-4-amine
CID 86811497
N-[(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl]-N-propan-2-ylpropan-2-amine
CID 75632425
3-(1,1-Dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine
CID 114083389
2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114083781
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride
CID 53314668
1-(2-Methylsulfonylethyl)-1,4-diazepane
CID 57732363
7-Methyl-1,4-thiazepane 1,1-dioxide
CID 66229748

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine (CID 114083772) is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine is CCCNCCC(C)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine?
The InChIKey is OBWFJIKCEONNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-3-6-13-7-5-12(2)14-8-4-10-17(15,16)11-9-14/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine?
3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine has a molecular weight of 262.42 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 114083772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).