4-(2-methyloxolan-3-yl)-1,4-thiazepane

C10H19NOS — CID 131186311

IUPAC4-(2-methyloxolan-3-yl)-1,4-thiazepane
SMILESCC1OCCC1N1CCCSCC1
InChIInChI=1S/C10H19NOS/c1-9-10(3-6-12-9)11-4-2-7-13-8-5-11/h9-10H,2-8H2,1H3
InChIKeyIAWDQLBCXPQXOD-UHFFFAOYSA-N
MW201.33 g/mol
LogP1.60
Rot. Bonds1

About 4-(2-methyloxolan-3-yl)-1,4-thiazepane

4-(2-methyloxolan-3-yl)-1,4-thiazepane (PubChem CID 131186311) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 4-(2-methyloxolan-3-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-methyloxolan-3-yl)-1,4-thiazepane
PubChem CID131186311
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name4-(2-methyloxolan-3-yl)-1,4-thiazepane
SMILESCC1OCCC1N1CCCSCC1
InChIInChI=1S/C10H19NOS/c1-9-10(3-6-12-9)11-4-2-7-13-8-5-11/h9-10H,2-8H2,1H3
InChIKeyIAWDQLBCXPQXOD-UHFFFAOYSA-N
XLogP1.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxolan-3-yl)-1,4-thiazepane?
The IUPAC name of 4-(2-methyloxolan-3-yl)-1,4-thiazepane (CID 131186311) is 4-(2-methyloxolan-3-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-methyloxolan-3-yl)-1,4-thiazepane?
The canonical SMILES for 4-(2-methyloxolan-3-yl)-1,4-thiazepane is CC1OCCC1N1CCCSCC1.
What is the InChIKey of 4-(2-methyloxolan-3-yl)-1,4-thiazepane?
The InChIKey is IAWDQLBCXPQXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-9-10(3-6-12-9)11-4-2-7-13-8-5-11/h9-10H,2-8H2,1H3.
What are the key properties of 4-(2-methyloxolan-3-yl)-1,4-thiazepane?
4-(2-methyloxolan-3-yl)-1,4-thiazepane has a molecular weight of 201.33 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxolan-3-yl)-1,4-thiazepane is sourced from PubChem (CID 131186311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).