N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide

C13H21NO2S2 — CID 146080047

IUPACN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC1(O)CSCCSC1)C1CC=CCC1
InChIInChI=1S/C13H21NO2S2/c15-12(11-4-2-1-3-5-11)14-8-13(16)9-17-6-7-18-10-13/h1-2,11,16H,3-10H2,(H,14,15)
InChIKeySTZWIVMGQPTRTC-UHFFFAOYSA-N
MW287.45 g/mol
LogP1.67
Rot. Bonds3

About N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide

N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 146080047) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID146080047
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC1(O)CSCCSC1)C1CC=CCC1
InChIInChI=1S/C13H21NO2S2/c15-12(11-4-2-1-3-5-11)14-8-13(16)9-17-6-7-18-10-13/h1-2,11,16H,3-10H2,(H,14,15)
InChIKeySTZWIVMGQPTRTC-UHFFFAOYSA-N
XLogP1.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide 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 N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide (CID 146080047) is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide is O=C(NCC1(O)CSCCSC1)C1CC=CCC1.
What is the InChIKey of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is STZWIVMGQPTRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c15-12(11-4-2-1-3-5-11)14-8-13(16)9-17-6-7-18-10-13/h1-2,11,16H,3-10H2,(H,14,15).
What are the key properties of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide?
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 287.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 146080047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).