5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine

C8H15NS — CID 144511458

IUPAC5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCCC1CCSC=C(C)N1
InChIInChI=1S/C8H15NS/c1-3-8-4-5-10-6-7(2)9-8/h6,8-9H,3-5H2,1-2H3
InChIKeySURZETSFXIFVBA-UHFFFAOYSA-N
MW157.28 g/mol
LogP2.35
Rot. Bonds1

About 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine

5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine (PubChem CID 144511458) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine.

Molecular Properties

Compound Name5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine
PubChem CID144511458
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCCC1CCSC=C(C)N1
InChIInChI=1S/C8H15NS/c1-3-8-4-5-10-6-7(2)9-8/h6,8-9H,3-5H2,1-2H3
InChIKeySURZETSFXIFVBA-UHFFFAOYSA-N
XLogP2.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The IUPAC name of 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine (CID 144511458) is 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine.
What is the SMILES notation for 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The canonical SMILES for 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine is CCC1CCSC=C(C)N1.
What is the InChIKey of 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The InChIKey is SURZETSFXIFVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-3-8-4-5-10-6-7(2)9-8/h6,8-9H,3-5H2,1-2H3.
What are the key properties of 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine?
5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine has a molecular weight of 157.28 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-4,5,6,7-tetrahydro-1,4-thiazepine is sourced from PubChem (CID 144511458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).