2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide

C5H9NO2S — CID 22562113

IUPAC2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide
SMILESO=S1(=O)CCC=NCC1
InChIInChI=1S/C5H9NO2S/c7-9(8)4-1-2-6-3-5-9/h2H,1,3-5H2
InChIKeyDCZJSRCRFVVJOU-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.12
Rot. Bonds

About 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide

2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide (PubChem CID 22562113) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide
PubChem CID22562113
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide
SMILESO=S1(=O)CCC=NCC1
InChIInChI=1S/C5H9NO2S/c7-9(8)4-1-2-6-3-5-9/h2H,1,3-5H2
InChIKeyDCZJSRCRFVVJOU-UHFFFAOYSA-N
XLogP-0.12
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,6,7-Tetrahydro-1,4-thiazepine 1-oxide
CID 22562072
6-methyl-3,6-dihydro-2H-1,4-thiazine 1,1-dioxide
CID 68099576
2-methyl-3,6-dihydro-2H-1,4-thiazine 1,1-dioxide
CID 68099577
3-methyl-3,6-dihydro-2H-1,4-thiazine 1,1-dioxide
CID 68099597
2-ethylsulfonyl-N-methylethanimine
CID 91044132
2,6-dimethyl-3,6-dihydro-2H-1,4-thiazine 1,1-dioxide
CID 140804198
2-ethyl-3,6-dihydro-2H-1,4-thiazine 1,1-dioxide
CID 145175118
N-methyl-3-methylsulfonylpropan-1-imine
CID 149342112
N-iodo-3-methylsulfonylpropan-1-imine
CID 173476736
N-(1,1-dioxothiolan-3-yl)propan-1-imine
CID 18801472
N-[(3R)-1,1-dioxothiolan-3-yl]propan-1-imine
CID 92852113
N-[(3S)-1,1-dioxothiolan-3-yl]propan-1-imine
CID 92852114

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide?
The IUPAC name of 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide (CID 22562113) is 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide.
What is the SMILES notation for 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide?
The canonical SMILES for 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide is O=S1(=O)CCC=NCC1.
What is the InChIKey of 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide?
The InChIKey is DCZJSRCRFVVJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-9(8)4-1-2-6-3-5-9/h2H,1,3-5H2.
What are the key properties of 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide?
2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide has a molecular weight of 147.20 g/mol, XLogP of -0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide is sourced from PubChem (CID 22562113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).