4-methyl-1,4-thiazepan-5-one

C6H11NOS — CID 59759862

IUPAC4-methyl-1,4-thiazepan-5-one
SMILESCN1CCSCCC1=O
InChIInChI=1S/C6H11NOS/c1-7-3-5-9-4-2-6(7)8/h2-5H2,1H3
InChIKeyGFSHGUKTDUFZOP-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.58
Rot. Bonds

About 4-methyl-1,4-thiazepan-5-one

4-methyl-1,4-thiazepan-5-one (PubChem CID 59759862) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 4-methyl-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-methyl-1,4-thiazepan-5-one
PubChem CID59759862
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name4-methyl-1,4-thiazepan-5-one
SMILESCN1CCSCCC1=O
InChIInChI=1S/C6H11NOS/c1-7-3-5-9-4-2-6(7)8/h2-5H2,1H3
InChIKeyGFSHGUKTDUFZOP-UHFFFAOYSA-N
XLogP0.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-thiazepan-5-one?
The IUPAC name of 4-methyl-1,4-thiazepan-5-one (CID 59759862) is 4-methyl-1,4-thiazepan-5-one.
What is the SMILES notation for 4-methyl-1,4-thiazepan-5-one?
The canonical SMILES for 4-methyl-1,4-thiazepan-5-one is CN1CCSCCC1=O.
What is the InChIKey of 4-methyl-1,4-thiazepan-5-one?
The InChIKey is GFSHGUKTDUFZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-7-3-5-9-4-2-6(7)8/h2-5H2,1H3.
What are the key properties of 4-methyl-1,4-thiazepan-5-one?
4-methyl-1,4-thiazepan-5-one has a molecular weight of 145.23 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-thiazepan-5-one is sourced from PubChem (CID 59759862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).