6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine

C12H19NS — CID 174321389

IUPAC6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine
SMILESC=CC1=C(/C=C\CC)CN(C)CCS1
InChIInChI=1S/C12H19NS/c1-4-6-7-11-10-13(3)8-9-14-12(11)5-2/h5-7H,2,4,8-10H2,1,3H3/b7-6-
InChIKeyHWJAEKDNXLWCLJ-SREVYHEPSA-N
MW209.36 g/mol
LogP3.07
Rot. Bonds3

About 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine

6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine (PubChem CID 174321389) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine.

Molecular Properties

Compound Name6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine
PubChem CID174321389
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine
SMILESC=CC1=C(/C=C\CC)CN(C)CCS1
InChIInChI=1S/C12H19NS/c1-4-6-7-11-10-13(3)8-9-14-12(11)5-2/h5-7H,2,4,8-10H2,1,3H3/b7-6-
InChIKeyHWJAEKDNXLWCLJ-SREVYHEPSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine?
The IUPAC name of 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine (CID 174321389) is 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine.
What is the SMILES notation for 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine?
The canonical SMILES for 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine is C=CC1=C(/C=C\CC)CN(C)CCS1.
What is the InChIKey of 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine?
The InChIKey is HWJAEKDNXLWCLJ-SREVYHEPSA-N. The full InChI is InChI=1S/C12H19NS/c1-4-6-7-11-10-13(3)8-9-14-12(11)5-2/h5-7H,2,4,8-10H2,1,3H3/b7-6-.
What are the key properties of 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine?
6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine has a molecular weight of 209.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-but-1-enyl]-7-ethenyl-4-methyl-3,5-dihydro-2H-1,4-thiazepine is sourced from PubChem (CID 174321389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).