(1R,5S)-5-methyl-1,4-thiazepane 1-oxide

C6H13NOS — CID 97031539

IUPAC(1R,5S)-5-methyl-1,4-thiazepane 1-oxide
SMILESC[C@H]1CC[S@@](=O)CCN1
InChIInChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3/t6-,9+/m0/s1
InChIKeyQPIBDXWIHXCSIZ-IMTBSYHQSA-N
MW147.24 g/mol
LogP0.12
Rot. Bonds

About (1R,5S)-5-methyl-1,4-thiazepane 1-oxide

(1R,5S)-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 97031539) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is (1R,5S)-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name(1R,5S)-5-methyl-1,4-thiazepane 1-oxide
PubChem CID97031539
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name(1R,5S)-5-methyl-1,4-thiazepane 1-oxide
SMILESC[C@H]1CC[S@@](=O)CCN1
InChIInChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3/t6-,9+/m0/s1
InChIKeyQPIBDXWIHXCSIZ-IMTBSYHQSA-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

Analyze (1R,5S)-5-methyl-1,4-thiazepane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of (1R,5S)-5-methyl-1,4-thiazepane 1-oxide (CID 97031539) is (1R,5S)-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for (1R,5S)-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for (1R,5S)-5-methyl-1,4-thiazepane 1-oxide is C[C@H]1CC[S@@](=O)CCN1.
What is the InChIKey of (1R,5S)-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is QPIBDXWIHXCSIZ-IMTBSYHQSA-N. The full InChI is InChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3/t6-,9+/m0/s1.
What are the key properties of (1R,5S)-5-methyl-1,4-thiazepane 1-oxide?
(1R,5S)-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 (1R,5S)-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 97031539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).