6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide

C8H15NO2S — CID 174320213

IUPAC6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide
SMILESCC(C)C1=CS(=O)(=O)CCNC1
InChIInChI=1S/C8H15NO2S/c1-7(2)8-5-9-3-4-12(10,11)6-8/h6-7,9H,3-5H2,1-2H3
InChIKeyTWSBTXQKAHXURQ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.54
Rot. Bonds1

About 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide

6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide (PubChem CID 174320213) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide.

Molecular Properties

Compound Name6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide
PubChem CID174320213
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide
SMILESCC(C)C1=CS(=O)(=O)CCNC1
InChIInChI=1S/C8H15NO2S/c1-7(2)8-5-9-3-4-12(10,11)6-8/h6-7,9H,3-5H2,1-2H3
InChIKeyTWSBTXQKAHXURQ-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 62331338
6-Tert-butyl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide
CID 178484912
N-[(4-methylidene-1,1-dioxothiophen-3-yl)methyl]butan-1-amine
CID 13696584
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 62331518
2-methylidene-N-(1-methylsulfonylpropan-2-yl)butan-1-amine
CID 66044033
2-methylidene-N-(2-methylsulfonylethyl)butan-1-amine
CID 66045928
2-methylidene-N-(3-methylsulfonylpropyl)butan-1-amine
CID 66047356
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylidenebutan-1-amine
CID 66047359
2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine
CID 79552268
3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine
CID 105005023
N-ethyl-3-methyl-1-methylsulfonylbut-3-en-2-amine
CID 105005360
N-(2-ethylsulfonylethyl)-2-methylidenebutan-1-amine
CID 105776683

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide?
The IUPAC name of 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide (CID 174320213) is 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide.
What is the SMILES notation for 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide?
The canonical SMILES for 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide is CC(C)C1=CS(=O)(=O)CCNC1.
What is the InChIKey of 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide?
The InChIKey is TWSBTXQKAHXURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(2)8-5-9-3-4-12(10,11)6-8/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide?
6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide has a molecular weight of 189.28 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide is sourced from PubChem (CID 174320213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).