3-(2-methylphenyl)-1,4-thiazepane 1-oxide

C12H17NOS — CID 66220011

IUPAC3-(2-methylphenyl)-1,4-thiazepane 1-oxide
SMILESCc1ccccc1C1CS(=O)CCCN1
InChIInChI=1S/C12H17NOS/c1-10-5-2-3-6-11(10)12-9-15(14)8-4-7-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3
InChIKeyZRHNYHQXSFPCRV-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.78
Rot. Bonds1

About 3-(2-methylphenyl)-1,4-thiazepane 1-oxide

3-(2-methylphenyl)-1,4-thiazepane 1-oxide (PubChem CID 66220011) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(2-methylphenyl)-1,4-thiazepane 1-oxide
PubChem CID66220011
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(2-methylphenyl)-1,4-thiazepane 1-oxide
SMILESCc1ccccc1C1CS(=O)CCCN1
InChIInChI=1S/C12H17NOS/c1-10-5-2-3-6-11(10)12-9-15(14)8-4-7-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3
InChIKeyZRHNYHQXSFPCRV-UHFFFAOYSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
CID 66217780
3-(3-methylthiophen-2-yl)-1,4-thiazepane 1-oxide
CID 66219016
3-(4-bromo-2-chlorophenyl)-1,4-thiazepane 1-oxide
CID 82780500
2-(2-methylphenyl)piperazine;dihydrochloride
CID 70608733
3-benzyl-1,4-thiazepane 1-oxide
CID 66217548
3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
CID 66219757
(2S,4S)-2-(2-methylphenyl)piperidin-4-amine
CID 82656145
(2S)-2-(2-chloro-3-methylphenyl)pyrrolidine
CID 55274966
3-(2-bromophenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 66227384
2-(2-methylphenyl)piperidin-3-ol
CID 82403237
5-(2-methylphenyl)-2-pyrrolidin-2-yl-1H-pyrimidine-4,6-dione
CID 79501230
(2R)-2-(2,6-dimethylphenyl)piperidine;hydrochloride
CID 171195444

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(2-methylphenyl)-1,4-thiazepane 1-oxide (CID 66220011) is 3-(2-methylphenyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(2-methylphenyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(2-methylphenyl)-1,4-thiazepane 1-oxide is Cc1ccccc1C1CS(=O)CCCN1.
What is the InChIKey of 3-(2-methylphenyl)-1,4-thiazepane 1-oxide?
The InChIKey is ZRHNYHQXSFPCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10-5-2-3-6-11(10)12-9-15(14)8-4-7-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3.
What are the key properties of 3-(2-methylphenyl)-1,4-thiazepane 1-oxide?
3-(2-methylphenyl)-1,4-thiazepane 1-oxide has a molecular weight of 223.34 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66220011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).