3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one

C11H21NO2S — CID 169192576

IUPAC3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one
SMILESCC(C)SC1CCOCN(C(C)C)C1=O
InChIInChI=1S/C11H21NO2S/c1-8(2)12-7-14-6-5-10(11(12)13)15-9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyVECRWNSVPCJHCH-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.11
Rot. Bonds3

About 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one

3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one (PubChem CID 169192576) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one.

Molecular Properties

Compound Name3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one
PubChem CID169192576
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one
SMILESCC(C)SC1CCOCN(C(C)C)C1=O
InChIInChI=1S/C11H21NO2S/c1-8(2)12-7-14-6-5-10(11(12)13)15-9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyVECRWNSVPCJHCH-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one?
The IUPAC name of 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one (CID 169192576) is 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one.
What is the SMILES notation for 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one?
The canonical SMILES for 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one is CC(C)SC1CCOCN(C(C)C)C1=O.
What is the InChIKey of 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one?
The InChIKey is VECRWNSVPCJHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(2)12-7-14-6-5-10(11(12)13)15-9(3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one?
3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one has a molecular weight of 231.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one is sourced from PubChem (CID 169192576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).