4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one

C9H17NOS — CID 18679243

IUPAC4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one
SMILESCCN1CCSC(C)(C)CC1=O
InChIInChI=1S/C9H17NOS/c1-4-10-5-6-12-9(2,3)7-8(10)11/h4-7H2,1-3H3
InChIKeyKFKBJPDBNKIKEN-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.75
Rot. Bonds1

About 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one

4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one (PubChem CID 18679243) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one
PubChem CID18679243
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one
SMILESCCN1CCSC(C)(C)CC1=O
InChIInChI=1S/C9H17NOS/c1-4-10-5-6-12-9(2,3)7-8(10)11/h4-7H2,1-3H3
InChIKeyKFKBJPDBNKIKEN-UHFFFAOYSA-N
XLogP1.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one?
The IUPAC name of 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one (CID 18679243) is 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one.
What is the SMILES notation for 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one?
The canonical SMILES for 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one is CCN1CCSC(C)(C)CC1=O.
What is the InChIKey of 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one?
The InChIKey is KFKBJPDBNKIKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-4-10-5-6-12-9(2,3)7-8(10)11/h4-7H2,1-3H3.
What are the key properties of 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one?
4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one has a molecular weight of 187.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one is sourced from PubChem (CID 18679243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).