6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one

C11H22N2OS — CID 61419264

IUPAC6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
SMILESNCCCCCC(=O)N1CCCSCC1
InChIInChI=1S/C11H22N2OS/c12-6-3-1-2-5-11(14)13-7-4-9-15-10-8-13/h1-10,12H2
InChIKeyQGEADXOXQWDTBU-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.47
Rot. Bonds5

About 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one

6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one (PubChem CID 61419264) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one.

Molecular Properties

Compound Name6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
PubChem CID61419264
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
SMILESNCCCCCC(=O)N1CCCSCC1
InChIInChI=1S/C11H22N2OS/c12-6-3-1-2-5-11(14)13-7-4-9-15-10-8-13/h1-10,12H2
InChIKeyQGEADXOXQWDTBU-UHFFFAOYSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
2-amino-1-(1,4-thiazepan-4-yl)ethanone
CID 61419104
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
CID 174378277
1-thiomorpholin-4-ylhexadecan-1-one
CID 54266223
1-(1,4-thiazepan-4-yl)butan-1-one
CID 60774029
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
CID 62973457
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 104684861
6-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)hexan-1-one
CID 4861310
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
5-amino-1-morpholin-4-ylpentan-1-one
CID 54404632

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one?
The IUPAC name of 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one (CID 61419264) is 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one.
What is the SMILES notation for 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one?
The canonical SMILES for 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one is NCCCCCC(=O)N1CCCSCC1.
What is the InChIKey of 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one?
The InChIKey is QGEADXOXQWDTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c12-6-3-1-2-5-11(14)13-7-4-9-15-10-8-13/h1-10,12H2.
What are the key properties of 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one?
6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one has a molecular weight of 230.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one is sourced from PubChem (CID 61419264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).