6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine

C13H28N2O2S — CID 114083387

IUPAC6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine
SMILESCC(C)(CN)CCCCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C13H28N2O2S/c1-13(2,12-14)6-3-4-7-15-8-5-10-18(16,17)11-9-15/h3-12,14H2,1-2H3
InChIKeyRJFBBCRUGCBRHE-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.26
Rot. Bonds6

About 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine

6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine (PubChem CID 114083387) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine.

Molecular Properties

Compound Name6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine
PubChem CID114083387
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine
SMILESCC(C)(CN)CCCCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C13H28N2O2S/c1-13(2,12-14)6-3-4-7-15-8-5-10-18(16,17)11-9-15/h3-12,14H2,1-2H3
InChIKeyRJFBBCRUGCBRHE-UHFFFAOYSA-N
XLogP1.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.26
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

5-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethylpentan-1-amine
CID 65254132
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethylbutan-1-amine
CID 65247199
2,2-dimethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine
CID 65256580
2,2-dimethyl-6-(4-methylazepan-1-yl)hexan-1-amine
CID 106708126
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
CID 103578357
6-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106710744
4-(azepan-1-yl)-2,2-dimethylbutan-1-amine
CID 65249592
6-(4-ethylpiperidin-1-yl)-2,2-dimethylhexan-1-amine
CID 106707970
1-(6-amino-5,5-dimethylhexyl)piperidine-3-carboxamide
CID 106707851
4-(6-amino-5,5-dimethylhexyl)piperazine-2,6-dione
CID 106708160
N-[1-(6-amino-5,5-dimethylhexyl)piperidin-4-yl]acetamide
CID 106708228
5-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063823

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine?
The IUPAC name of 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine (CID 114083387) is 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine.
What is the SMILES notation for 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine?
The canonical SMILES for 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine is CC(C)(CN)CCCCN1CCCS(=O)(=O)CC1.
What is the InChIKey of 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine?
The InChIKey is RJFBBCRUGCBRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-13(2,12-14)6-3-4-7-15-8-5-10-18(16,17)11-9-15/h3-12,14H2,1-2H3.
What are the key properties of 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine?
6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine has a molecular weight of 276.45 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2-dimethylhexan-1-amine is sourced from PubChem (CID 114083387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).