(1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide

C15H23NOS2 — CID 124731801

IUPAC(1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide
SMILESC[C@@H]1CN(CCSCc2ccccc2)CC[S@](=O)C1
InChIInChI=1S/C15H23NOS2/c1-14-11-16(8-10-19(17)13-14)7-9-18-12-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3/t14-,19+/m1/s1
InChIKeyJEELDIIOOVRKBY-KUHUBIRLSA-N
MW297.49 g/mol
LogP2.62
Rot. Bonds5

About (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide

(1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide (PubChem CID 124731801) has the molecular formula C15H23NOS2 and a molecular weight of 297.49 g/mol. Its IUPAC name is (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name(1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide
PubChem CID124731801
Molecular FormulaC15H23NOS2
Molecular Weight297.49 g/mol
Exact Mass297.12
IUPAC Name(1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide
SMILESC[C@@H]1CN(CCSCc2ccccc2)CC[S@](=O)C1
InChIInChI=1S/C15H23NOS2/c1-14-11-16(8-10-19(17)13-14)7-9-18-12-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3/t14-,19+/m1/s1
InChIKeyJEELDIIOOVRKBY-KUHUBIRLSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,6R)-4-(2-benzylsulfanylethyl)-6-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,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide (CID 124731801) is (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide is C[C@@H]1CN(CCSCc2ccccc2)CC[S@](=O)C1.
What is the InChIKey of (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide?
The InChIKey is JEELDIIOOVRKBY-KUHUBIRLSA-N. The full InChI is InChI=1S/C15H23NOS2/c1-14-11-16(8-10-19(17)13-14)7-9-18-12-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3/t14-,19+/m1/s1.
What are the key properties of (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide?
(1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide has a molecular weight of 297.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4-(2-benzylsulfanylethyl)-6-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 124731801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).