(Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol

C16H25NS — CID 126489843

IUPAC(Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol
SMILESCC1(C)CC=C(/C=C\S)NCC1C1=CCCCC1
InChIInChI=1S/C16H25NS/c1-16(2)10-8-14(9-11-18)17-12-15(16)13-6-4-3-5-7-13/h6,8-9,11,15,17-18H,3-5,7,10,12H2,1-2H3/b11-9-
InChIKeyHAVCZCSMFHRFQE-LUAWRHEFSA-N
MW263.45 g/mol
LogP4.45
Rot. Bonds2

About (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol

(Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol (PubChem CID 126489843) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol.

Molecular Properties

Compound Name(Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol
PubChem CID126489843
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol
SMILESCC1(C)CC=C(/C=C\S)NCC1C1=CCCCC1
InChIInChI=1S/C16H25NS/c1-16(2)10-8-14(9-11-18)17-12-15(16)13-6-4-3-5-7-13/h6,8-9,11,15,17-18H,3-5,7,10,12H2,1-2H3/b11-9-
InChIKeyHAVCZCSMFHRFQE-LUAWRHEFSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol?
The IUPAC name of (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol (CID 126489843) is (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol.
What is the SMILES notation for (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol?
The canonical SMILES for (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol is CC1(C)CC=C(/C=C\S)NCC1C1=CCCCC1.
What is the InChIKey of (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol?
The InChIKey is HAVCZCSMFHRFQE-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H25NS/c1-16(2)10-8-14(9-11-18)17-12-15(16)13-6-4-3-5-7-13/h6,8-9,11,15,17-18H,3-5,7,10,12H2,1-2H3/b11-9-.
What are the key properties of (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol?
(Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol has a molecular weight of 263.45 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol is sourced from PubChem (CID 126489843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).