7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide

C9H19NO2S — CID 130652128

IUPAC7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)N1CCC(C)S(=O)(=O)CC1
InChIInChI=1S/C9H19NO2S/c1-8(2)10-5-4-9(3)13(11,12)7-6-10/h8-9H,4-7H2,1-3H3
InChIKeyUGLVCEKKJJSEKO-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.90
Rot. Bonds1

About 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide

7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 130652128) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID130652128
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)N1CCC(C)S(=O)(=O)CC1
InChIInChI=1S/C9H19NO2S/c1-8(2)10-5-4-9(3)13(11,12)7-6-10/h8-9H,4-7H2,1-3H3
InChIKeyUGLVCEKKJJSEKO-UHFFFAOYSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide (CID 130652128) is 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide is CC(C)N1CCC(C)S(=O)(=O)CC1.
What is the InChIKey of 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is UGLVCEKKJJSEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(2)10-5-4-9(3)13(11,12)7-6-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide?
7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 205.32 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 130652128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).