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

C11H13NS — CID 68637312

IUPAC2-(cyclohexen-1-yl)-1,4-thiazepine
SMILESC1=CSC(C2=CCCCC2)=CN=C1
InChIInChI=1S/C11H13NS/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h4-5,7-9H,1-3,6H2
InChIKeyCYDYGQBYUVSVKY-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.66
Rot. Bonds1

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

2-(cyclohexen-1-yl)-1,4-thiazepine (PubChem CID 68637312) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1,4-thiazepine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1,4-thiazepine
PubChem CID68637312
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-(cyclohexen-1-yl)-1,4-thiazepine
SMILESC1=CSC(C2=CCCCC2)=CN=C1
InChIInChI=1S/C11H13NS/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h4-5,7-9H,1-3,6H2
InChIKeyCYDYGQBYUVSVKY-UHFFFAOYSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1,4-thiazepine?
The IUPAC name of 2-(cyclohexen-1-yl)-1,4-thiazepine (CID 68637312) is 2-(cyclohexen-1-yl)-1,4-thiazepine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1,4-thiazepine?
The canonical SMILES for 2-(cyclohexen-1-yl)-1,4-thiazepine is C1=CSC(C2=CCCCC2)=CN=C1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1,4-thiazepine?
The InChIKey is CYDYGQBYUVSVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h4-5,7-9H,1-3,6H2.
What are the key properties of 2-(cyclohexen-1-yl)-1,4-thiazepine?
2-(cyclohexen-1-yl)-1,4-thiazepine has a molecular weight of 191.30 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1,4-thiazepine is sourced from PubChem (CID 68637312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).