2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine

C8H15NS — CID 167142424

IUPAC2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCC1=C(C)SCCC(C)N1
InChIInChI=1S/C8H15NS/c1-6-4-5-10-8(3)7(2)9-6/h6,9H,4-5H2,1-3H3
InChIKeyVZSNXFCMEBSAJG-UHFFFAOYSA-N
MW157.28 g/mol
LogP2.35
Rot. Bonds

About 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine

2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine (PubChem CID 167142424) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine.

Molecular Properties

Compound Name2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine
PubChem CID167142424
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCC1=C(C)SCCC(C)N1
InChIInChI=1S/C8H15NS/c1-6-4-5-10-8(3)7(2)9-6/h6,9H,4-5H2,1-3H3
InChIKeyVZSNXFCMEBSAJG-UHFFFAOYSA-N
XLogP2.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The IUPAC name of 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine (CID 167142424) is 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine.
What is the SMILES notation for 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The canonical SMILES for 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine is CC1=C(C)SCCC(C)N1.
What is the InChIKey of 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The InChIKey is VZSNXFCMEBSAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-6-4-5-10-8(3)7(2)9-6/h6,9H,4-5H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine?
2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine has a molecular weight of 157.28 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4,5,6,7-tetrahydro-1,4-thiazepine is sourced from PubChem (CID 167142424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).