2-(cyclohexen-1-ylmethyl)-1,4-thiazepine

C12H15NS — CID 91268173

IUPAC2-(cyclohexen-1-ylmethyl)-1,4-thiazepine
SMILESC1=CSC(CC2=CCCCC2)=CN=C1
InChIInChI=1S/C12H15NS/c1-2-5-11(6-3-1)9-12-10-13-7-4-8-14-12/h4-5,7-8,10H,1-3,6,9H2
InChIKeyWXMANYVEDQXNDK-UHFFFAOYSA-N
MW205.33 g/mol
LogP4.05
Rot. Bonds2

About 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine

2-(cyclohexen-1-ylmethyl)-1,4-thiazepine (PubChem CID 91268173) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine.

Molecular Properties

Compound Name2-(cyclohexen-1-ylmethyl)-1,4-thiazepine
PubChem CID91268173
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name2-(cyclohexen-1-ylmethyl)-1,4-thiazepine
SMILESC1=CSC(CC2=CCCCC2)=CN=C1
InChIInChI=1S/C12H15NS/c1-2-5-11(6-3-1)9-12-10-13-7-4-8-14-12/h4-5,7-8,10H,1-3,6,9H2
InChIKeyWXMANYVEDQXNDK-UHFFFAOYSA-N
XLogP4.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Cyclohexen-1-yl)-1,4-thiazepine
CID 68637312
N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine
CID 123854441
Thiopyrano[2,3-c]azepine
CID 141202666

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine?
The IUPAC name of 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine (CID 91268173) is 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine.
What is the SMILES notation for 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine?
The canonical SMILES for 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine is C1=CSC(CC2=CCCCC2)=CN=C1.
What is the InChIKey of 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine?
The InChIKey is WXMANYVEDQXNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-5-11(6-3-1)9-12-10-13-7-4-8-14-12/h4-5,7-8,10H,1-3,6,9H2.
What are the key properties of 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine?
2-(cyclohexen-1-ylmethyl)-1,4-thiazepine has a molecular weight of 205.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-ylmethyl)-1,4-thiazepine is sourced from PubChem (CID 91268173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).