7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine

C8H15NS — CID 70452161

IUPAC7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine
SMILESCC(C)C1=CCNCCS1
InChIInChI=1S/C8H15NS/c1-7(2)8-3-4-9-5-6-10-8/h3,7,9H,4-6H2,1-2H3
InChIKeyXBRYDWZHKLRPKS-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.86
Rot. Bonds1

About 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine

7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine (PubChem CID 70452161) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine.

Molecular Properties

Compound Name7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine
PubChem CID70452161
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine
SMILESCC(C)C1=CCNCCS1
InChIInChI=1S/C8H15NS/c1-7(2)8-3-4-9-5-6-10-8/h3,7,9H,4-6H2,1-2H3
InChIKeyXBRYDWZHKLRPKS-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine?
The IUPAC name of 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine (CID 70452161) is 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine.
What is the SMILES notation for 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine?
The canonical SMILES for 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine is CC(C)C1=CCNCCS1.
What is the InChIKey of 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine?
The InChIKey is XBRYDWZHKLRPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-7(2)8-3-4-9-5-6-10-8/h3,7,9H,4-6H2,1-2H3.
What are the key properties of 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine?
7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine has a molecular weight of 157.28 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine is sourced from PubChem (CID 70452161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).