2,3,4-triethyl-1,4-thiazepane 1-oxide

C11H23NOS — CID 70861603

IUPAC2,3,4-triethyl-1,4-thiazepane 1-oxide
SMILESCCC1C(CC)S(=O)CCCN1CC
InChIInChI=1S/C11H23NOS/c1-4-10-11(5-2)14(13)9-7-8-12(10)6-3/h10-11H,4-9H2,1-3H3
InChIKeyGPVBXYJLOKNEBP-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.02
Rot. Bonds3

About 2,3,4-triethyl-1,4-thiazepane 1-oxide

2,3,4-triethyl-1,4-thiazepane 1-oxide (PubChem CID 70861603) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2,3,4-triethyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name2,3,4-triethyl-1,4-thiazepane 1-oxide
PubChem CID70861603
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2,3,4-triethyl-1,4-thiazepane 1-oxide
SMILESCCC1C(CC)S(=O)CCCN1CC
InChIInChI=1S/C11H23NOS/c1-4-10-11(5-2)14(13)9-7-8-12(10)6-3/h10-11H,4-9H2,1-3H3
InChIKeyGPVBXYJLOKNEBP-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethyl-1,4-thiazepane 1-oxide?
The IUPAC name of 2,3,4-triethyl-1,4-thiazepane 1-oxide (CID 70861603) is 2,3,4-triethyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 2,3,4-triethyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 2,3,4-triethyl-1,4-thiazepane 1-oxide is CCC1C(CC)S(=O)CCCN1CC.
What is the InChIKey of 2,3,4-triethyl-1,4-thiazepane 1-oxide?
The InChIKey is GPVBXYJLOKNEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-4-10-11(5-2)14(13)9-7-8-12(10)6-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 2,3,4-triethyl-1,4-thiazepane 1-oxide?
2,3,4-triethyl-1,4-thiazepane 1-oxide has a molecular weight of 217.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triethyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 70861603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).