4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane

C11H23NOS — CID 84592005

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane
SMILESCC(C)(C)OCCN1CCCSCC1
InChIInChI=1S/C11H23NOS/c1-11(2,3)13-8-6-12-5-4-9-14-10-7-12/h4-10H2,1-3H3
InChIKeyQVOBIFAASQITAG-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.24
Rot. Bonds3

About 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane

4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane (PubChem CID 84592005) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane
PubChem CID84592005
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane
SMILESCC(C)(C)OCCN1CCCSCC1
InChIInChI=1S/C11H23NOS/c1-11(2,3)13-8-6-12-5-4-9-14-10-7-12/h4-10H2,1-3H3
InChIKeyQVOBIFAASQITAG-UHFFFAOYSA-N
XLogP2.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane (CID 84592005) is 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane is CC(C)(C)OCCN1CCCSCC1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane?
The InChIKey is QVOBIFAASQITAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-11(2,3)13-8-6-12-5-4-9-14-10-7-12/h4-10H2,1-3H3.
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane?
4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane has a molecular weight of 217.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane is sourced from PubChem (CID 84592005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).