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

C13H19NOS — CID 66220251

IUPAC2-ethyl-3-phenyl-1,4-thiazepane 1-oxide
SMILESCCC1C(c2ccccc2)NCCCS1=O
InChIInChI=1S/C13H19NOS/c1-2-12-13(11-7-4-3-5-8-11)14-9-6-10-16(12)15/h3-5,7-8,12-14H,2,6,9-10H2,1H3
InChIKeyDNHGNHXUBGLOAY-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.25
Rot. Bonds2

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

2-ethyl-3-phenyl-1,4-thiazepane 1-oxide (PubChem CID 66220251) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name2-ethyl-3-phenyl-1,4-thiazepane 1-oxide
PubChem CID66220251
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-ethyl-3-phenyl-1,4-thiazepane 1-oxide
SMILESCCC1C(c2ccccc2)NCCCS1=O
InChIInChI=1S/C13H19NOS/c1-2-12-13(11-7-4-3-5-8-11)14-9-6-10-16(12)15/h3-5,7-8,12-14H,2,6,9-10H2,1H3
InChIKeyDNHGNHXUBGLOAY-UHFFFAOYSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide?
The IUPAC name of 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide (CID 66220251) is 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide is CCC1C(c2ccccc2)NCCCS1=O.
What is the InChIKey of 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide?
The InChIKey is DNHGNHXUBGLOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-12-13(11-7-4-3-5-8-11)14-9-6-10-16(12)15/h3-5,7-8,12-14H,2,6,9-10H2,1H3.
What are the key properties of 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide?
2-ethyl-3-phenyl-1,4-thiazepane 1-oxide has a molecular weight of 237.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-phenyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66220251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).