methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane

C22H33NS — CID 155155099

IUPACmethyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane
SMILESC/C=C(\C=C(/C)C1=CC=CCC1C)S(/C)=N/CC1C=CCCC1C
InChIInChI=1S/C22H33NS/c1-6-21(15-19(4)22-14-10-8-12-18(22)3)24(5)23-16-20-13-9-7-11-17(20)2/h6,8-10,13-15,17-18,20H,7,11-12,16H2,1-5H3/b19-15+,21-6+
InChIKeyWBHRVLQFOPPSFX-GPJAVYBNSA-N
MW343.58 g/mol
LogP6.39
Rot. Bonds5

About methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane

methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane (PubChem CID 155155099) has the molecular formula C22H33NS and a molecular weight of 343.58 g/mol. Its IUPAC name is methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane.

Molecular Properties

Compound Namemethyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane
PubChem CID155155099
Molecular FormulaC22H33NS
Molecular Weight343.58 g/mol
Exact Mass343.23
IUPAC Namemethyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane
SMILESC/C=C(\C=C(/C)C1=CC=CCC1C)S(/C)=N/CC1C=CCCC1C
InChIInChI=1S/C22H33NS/c1-6-21(15-19(4)22-14-10-8-12-18(22)3)24(5)23-16-20-13-9-7-11-17(20)2/h6,8-10,13-15,17-18,20H,7,11-12,16H2,1-5H3/b19-15+,21-6+
InChIKeyWBHRVLQFOPPSFX-GPJAVYBNSA-N
XLogP6.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane 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 methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane?
The IUPAC name of methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane (CID 155155099) is methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane.
What is the SMILES notation for methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane?
The canonical SMILES for methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane is C/C=C(\C=C(/C)C1=CC=CCC1C)S(/C)=N/CC1C=CCCC1C.
What is the InChIKey of methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane?
The InChIKey is WBHRVLQFOPPSFX-GPJAVYBNSA-N. The full InChI is InChI=1S/C22H33NS/c1-6-21(15-19(4)22-14-10-8-12-18(22)3)24(5)23-16-20-13-9-7-11-17(20)2/h6,8-10,13-15,17-18,20H,7,11-12,16H2,1-5H3/b19-15+,21-6+.
What are the key properties of methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane?
methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane has a molecular weight of 343.58 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2E,4E)-5-(6-methylcyclohexa-1,3-dien-1-yl)hexa-2,4-dien-3-yl]-[(6-methylcyclohex-2-en-1-yl)methylimino]-λ4-sulfane is sourced from PubChem (CID 155155099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).