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

C6H11NOS — CID 12596981

IUPAC6-methyl-1,4-thiazepan-5-one
SMILESCC1CSCCNC1=O
InChIInChI=1S/C6H11NOS/c1-5-4-9-3-2-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)
InChIKeyYWNMNINEKGDMSW-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.49
Rot. Bonds

About 6-methyl-1,4-thiazepan-5-one

6-methyl-1,4-thiazepan-5-one (PubChem CID 12596981) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 6-methyl-1,4-thiazepan-5-one.

Molecular Properties

Compound Name6-methyl-1,4-thiazepan-5-one
PubChem CID12596981
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name6-methyl-1,4-thiazepan-5-one
SMILESCC1CSCCNC1=O
InChIInChI=1S/C6H11NOS/c1-5-4-9-3-2-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)
InChIKeyYWNMNINEKGDMSW-UHFFFAOYSA-N
XLogP0.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,4-thiazepan-5-one?
The IUPAC name of 6-methyl-1,4-thiazepan-5-one (CID 12596981) is 6-methyl-1,4-thiazepan-5-one.
What is the SMILES notation for 6-methyl-1,4-thiazepan-5-one?
The canonical SMILES for 6-methyl-1,4-thiazepan-5-one is CC1CSCCNC1=O.
What is the InChIKey of 6-methyl-1,4-thiazepan-5-one?
The InChIKey is YWNMNINEKGDMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-5-4-9-3-2-7-6(5)8/h5H,2-4H2,1H3,(H,7,8).
What are the key properties of 6-methyl-1,4-thiazepan-5-one?
6-methyl-1,4-thiazepan-5-one has a molecular weight of 145.23 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,4-thiazepan-5-one is sourced from PubChem (CID 12596981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).