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

C7H13NOS — CID 12596984

IUPAC7,7-dimethyl-1,4-thiazepan-5-one
SMILESCC1(C)CC(=O)NCCS1
InChIInChI=1S/C7H13NOS/c1-7(2)5-6(9)8-3-4-10-7/h3-5H2,1-2H3,(H,8,9)
InChIKeySZZJVZDOYTXLPY-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.02
Rot. Bonds

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

7,7-dimethyl-1,4-thiazepan-5-one (PubChem CID 12596984) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 7,7-dimethyl-1,4-thiazepan-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1,4-thiazepan-5-one
PubChem CID12596984
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name7,7-dimethyl-1,4-thiazepan-5-one
SMILESCC1(C)CC(=O)NCCS1
InChIInChI=1S/C7H13NOS/c1-7(2)5-6(9)8-3-4-10-7/h3-5H2,1-2H3,(H,8,9)
InChIKeySZZJVZDOYTXLPY-UHFFFAOYSA-N
XLogP1.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,4-thiazepan-5-one?
The IUPAC name of 7,7-dimethyl-1,4-thiazepan-5-one (CID 12596984) is 7,7-dimethyl-1,4-thiazepan-5-one.
What is the SMILES notation for 7,7-dimethyl-1,4-thiazepan-5-one?
The canonical SMILES for 7,7-dimethyl-1,4-thiazepan-5-one is CC1(C)CC(=O)NCCS1.
What is the InChIKey of 7,7-dimethyl-1,4-thiazepan-5-one?
The InChIKey is SZZJVZDOYTXLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(2)5-6(9)8-3-4-10-7/h3-5H2,1-2H3,(H,8,9).
What are the key properties of 7,7-dimethyl-1,4-thiazepan-5-one?
7,7-dimethyl-1,4-thiazepan-5-one has a molecular weight of 159.25 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,4-thiazepan-5-one is sourced from PubChem (CID 12596984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).