5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine

C7H13NS — CID 146229285

IUPAC5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine
SMILESCCC1=CCSCCN1
InChIInChI=1S/C7H13NS/c1-2-7-3-5-9-6-4-8-7/h3,8H,2,4-6H2,1H3
InChIKeyBTUDIDAWWSJHRY-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.62
Rot. Bonds1

About 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine

5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine (PubChem CID 146229285) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine.

Molecular Properties

Compound Name5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine
PubChem CID146229285
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine
SMILESCCC1=CCSCCN1
InChIInChI=1S/C7H13NS/c1-2-7-3-5-9-6-4-8-7/h3,8H,2,4-6H2,1H3
InChIKeyBTUDIDAWWSJHRY-UHFFFAOYSA-N
XLogP1.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine?
The IUPAC name of 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine (CID 146229285) is 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine.
What is the SMILES notation for 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine?
The canonical SMILES for 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine is CCC1=CCSCCN1.
What is the InChIKey of 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine?
The InChIKey is BTUDIDAWWSJHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-7-3-5-9-6-4-8-7/h3,8H,2,4-6H2,1H3.
What are the key properties of 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine?
5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine has a molecular weight of 143.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,3,4,7-tetrahydro-1,4-thiazepine is sourced from PubChem (CID 146229285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).