2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine

C11H17NS — CID 130195093

IUPAC2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine
SMILESC/C=C\CC1=C(C)NC=C(C)CS1
InChIInChI=1S/C11H17NS/c1-4-5-6-11-10(3)12-7-9(2)8-13-11/h4-5,7,12H,6,8H2,1-3H3/b5-4-
InChIKeyOBJVWTALVSJTPG-PLNGDYQASA-N
MW195.33 g/mol
LogP3.42
Rot. Bonds2

About 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine

2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine (PubChem CID 130195093) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine.

Molecular Properties

Compound Name2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine
PubChem CID130195093
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine
SMILESC/C=C\CC1=C(C)NC=C(C)CS1
InChIInChI=1S/C11H17NS/c1-4-5-6-11-10(3)12-7-9(2)8-13-11/h4-5,7,12H,6,8H2,1-3H3/b5-4-
InChIKeyOBJVWTALVSJTPG-PLNGDYQASA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine?
The IUPAC name of 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine (CID 130195093) is 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine.
What is the SMILES notation for 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine?
The canonical SMILES for 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine is C/C=C\CC1=C(C)NC=C(C)CS1.
What is the InChIKey of 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine?
The InChIKey is OBJVWTALVSJTPG-PLNGDYQASA-N. The full InChI is InChI=1S/C11H17NS/c1-4-5-6-11-10(3)12-7-9(2)8-13-11/h4-5,7,12H,6,8H2,1-3H3/b5-4-.
What are the key properties of 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine?
2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine has a molecular weight of 195.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-enyl]-3,6-dimethyl-4,7-dihydro-1,4-thiazepine is sourced from PubChem (CID 130195093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).