2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one

C14H25NO2S — CID 79933773

IUPAC2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one
SMILESCC1(C)OC(C)(C)C(CN2CCCSCC2)C1=O
InChIInChI=1S/C14H25NO2S/c1-13(2)11(12(16)14(3,4)17-13)10-15-6-5-8-18-9-7-15/h11H,5-10H2,1-4H3
InChIKeyKIHJDTWEBKYSOR-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.20
Rot. Bonds2

About 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one

2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one (PubChem CID 79933773) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one
PubChem CID79933773
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one
SMILESCC1(C)OC(C)(C)C(CN2CCCSCC2)C1=O
InChIInChI=1S/C14H25NO2S/c1-13(2)11(12(16)14(3,4)17-13)10-15-6-5-8-18-9-7-15/h11H,5-10H2,1-4H3
InChIKeyKIHJDTWEBKYSOR-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one?
The IUPAC name of 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one (CID 79933773) is 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one.
What is the SMILES notation for 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one?
The canonical SMILES for 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one is CC1(C)OC(C)(C)C(CN2CCCSCC2)C1=O.
What is the InChIKey of 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one?
The InChIKey is KIHJDTWEBKYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-13(2)11(12(16)14(3,4)17-13)10-15-6-5-8-18-9-7-15/h11H,5-10H2,1-4H3.
What are the key properties of 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one?
2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one has a molecular weight of 271.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-one is sourced from PubChem (CID 79933773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).