2-methyl-3-phenyl-1,4-thiazepane 1-oxide

C12H17NOS — CID 66217785

IUPAC2-methyl-3-phenyl-1,4-thiazepane 1-oxide
SMILESCC1C(c2ccccc2)NCCCS1=O
InChIInChI=1S/C12H17NOS/c1-10-12(11-6-3-2-4-7-11)13-8-5-9-15(10)14/h2-4,6-7,10,12-13H,5,8-9H2,1H3
InChIKeyUALKBCOPHKOGHL-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.86
Rot. Bonds1

About 2-methyl-3-phenyl-1,4-thiazepane 1-oxide

2-methyl-3-phenyl-1,4-thiazepane 1-oxide (PubChem CID 66217785) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-methyl-3-phenyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name2-methyl-3-phenyl-1,4-thiazepane 1-oxide
PubChem CID66217785
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-methyl-3-phenyl-1,4-thiazepane 1-oxide
SMILESCC1C(c2ccccc2)NCCCS1=O
InChIInChI=1S/C12H17NOS/c1-10-12(11-6-3-2-4-7-11)13-8-5-9-15(10)14/h2-4,6-7,10,12-13H,5,8-9H2,1H3
InChIKeyUALKBCOPHKOGHL-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-1,4-thiazepane 1-oxide?
The IUPAC name of 2-methyl-3-phenyl-1,4-thiazepane 1-oxide (CID 66217785) is 2-methyl-3-phenyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 2-methyl-3-phenyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 2-methyl-3-phenyl-1,4-thiazepane 1-oxide is CC1C(c2ccccc2)NCCCS1=O.
What is the InChIKey of 2-methyl-3-phenyl-1,4-thiazepane 1-oxide?
The InChIKey is UALKBCOPHKOGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10-12(11-6-3-2-4-7-11)13-8-5-9-15(10)14/h2-4,6-7,10,12-13H,5,8-9H2,1H3.
What are the key properties of 2-methyl-3-phenyl-1,4-thiazepane 1-oxide?
2-methyl-3-phenyl-1,4-thiazepane 1-oxide has a molecular weight of 223.34 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66217785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).