2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine

C7H16N2O3S2 — CID 127001312

IUPAC2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine
SMILESNCCS(=O)(=O)N1CCCS(=O)CC1
InChIInChI=1S/C7H16N2O3S2/c8-2-7-14(11,12)9-3-1-5-13(10)6-4-9/h1-8H2
InChIKeyDCFMTYPDEKRSTE-UHFFFAOYSA-N
MW240.35 g/mol
LogP-1.27
Rot. Bonds3

About 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine

2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine (PubChem CID 127001312) has the molecular formula C7H16N2O3S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine.

Molecular Properties

Compound Name2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine
PubChem CID127001312
Molecular FormulaC7H16N2O3S2
Molecular Weight240.35 g/mol
Exact Mass240.06
IUPAC Name2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine
SMILESNCCS(=O)(=O)N1CCCS(=O)CC1
InChIInChI=1S/C7H16N2O3S2/c8-2-7-14(11,12)9-3-1-5-13(10)6-4-9/h1-8H2
InChIKeyDCFMTYPDEKRSTE-UHFFFAOYSA-N
XLogP-1.27
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine?
The IUPAC name of 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine (CID 127001312) is 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine.
What is the SMILES notation for 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine?
The canonical SMILES for 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine is NCCS(=O)(=O)N1CCCS(=O)CC1.
What is the InChIKey of 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine?
The InChIKey is DCFMTYPDEKRSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S2/c8-2-7-14(11,12)9-3-1-5-13(10)6-4-9/h1-8H2.
What are the key properties of 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine?
2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine has a molecular weight of 240.35 g/mol, XLogP of -1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine is sourced from PubChem (CID 127001312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).