5-methyl-1,4-thiazepane 1-oxide

C6H13NOS — CID 66234209

IUPAC5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CCN1
InChIInChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3
InChIKeyQPIBDXWIHXCSIZ-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.12
Rot. Bonds

About 5-methyl-1,4-thiazepane 1-oxide

5-methyl-1,4-thiazepane 1-oxide (PubChem CID 66234209) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name5-methyl-1,4-thiazepane 1-oxide
PubChem CID66234209
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CCN1
InChIInChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3
InChIKeyQPIBDXWIHXCSIZ-UHFFFAOYSA-N
XLogP0.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 5-methyl-1,4-thiazepane 1-oxide (CID 66234209) is 5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 5-methyl-1,4-thiazepane 1-oxide is CC1CCS(=O)CCN1.
What is the InChIKey of 5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is QPIBDXWIHXCSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3.
What are the key properties of 5-methyl-1,4-thiazepane 1-oxide?
5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 147.24 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66234209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).