5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide

C9H19NO2S — CID 79395756

IUPAC5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCS(=O)(=O)CC(C(C)C)N1
InChIInChI=1S/C9H19NO2S/c1-7(2)9-6-13(11,12)5-4-8(3)10-9/h7-10H,4-6H2,1-3H3
InChIKeyXOBLLGXRCVFKCP-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.81
Rot. Bonds1

About 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide

5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 79395756) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID79395756
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCS(=O)(=O)CC(C(C)C)N1
InChIInChI=1S/C9H19NO2S/c1-7(2)9-6-13(11,12)5-4-8(3)10-9/h7-10H,4-6H2,1-3H3
InChIKeyXOBLLGXRCVFKCP-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233541
4-propan-2-yl-1,3-thiazolidine 1,1-dioxide
CID 59396110
5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
CID 66233318
3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 107511171
1,1-dioxo-5-propan-2-yl-1,4-thiazinan-3-one
CID 105445179
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide
CID 79395664
(3S)-3-propan-2-yl-1,2-thiazolidine 1,1-dioxide
CID 86676751
5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide
CID 66232409
3-methyl-5-propan-2-yl-1,4-thiazinane 1-oxide
CID 79395202
3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233319
(3R)-3-methylsulfanylthiolane 1,1-dioxide
CID 51415830

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide (CID 79395756) is 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide is CC1CCS(=O)(=O)CC(C(C)C)N1.
What is the InChIKey of 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is XOBLLGXRCVFKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-7(2)9-6-13(11,12)5-4-8(3)10-9/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide?
5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 205.32 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 79395756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).