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

C9H19NO2S — CID 130675956

IUPAC6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC1CN(C(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO2S/c1-8(2)10-4-5-13(11,12)7-9(3)6-10/h8-9H,4-7H2,1-3H3
InChIKeyAHXZFZISSXPRSU-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.76
Rot. Bonds1

About 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide

6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 130675956) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID130675956
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC1CN(C(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO2S/c1-8(2)10-4-5-13(11,12)7-9(3)6-10/h8-9H,4-7H2,1-3H3
InChIKeyAHXZFZISSXPRSU-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide (CID 130675956) is 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide is CC1CN(C(C)C)CCS(=O)(=O)C1.
What is the InChIKey of 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is AHXZFZISSXPRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(2)10-4-5-13(11,12)7-9(3)6-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide?
6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 205.32 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 130675956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).