1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene

C28H28OS — CID 88646505

IUPAC1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
SMILESC#CC(C)(CCCc1cccc(Sc2ccccc2)c1)c1ccc(OCC=C)cc1
InChIInChI=1S/C28H28OS/c1-4-21-29-25-18-16-24(17-19-25)28(3,5-2)20-10-12-23-11-9-15-27(22-23)30-26-13-7-6-8-14-26/h2,4,6-9,11,13-19,22H,1,10,12,20-21H2,3H3
InChIKeyVZPFEVOPSLGCMK-UHFFFAOYSA-N
MW412.60 g/mol
LogP7.32
Rot. Bonds10

About 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene

1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene (PubChem CID 88646505) has the molecular formula C28H28OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
PubChem CID88646505
Molecular FormulaC28H28OS
Molecular Weight412.60 g/mol
Exact Mass412.19
IUPAC Name1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
SMILESC#CC(C)(CCCc1cccc(Sc2ccccc2)c1)c1ccc(OCC=C)cc1
InChIInChI=1S/C28H28OS/c1-4-21-29-25-18-16-24(17-19-25)28(3,5-2)20-10-12-23-11-9-15-27(22-23)30-26-13-7-6-8-14-26/h2,4,6-9,11,13-19,22H,1,10,12,20-21H2,3H3
InChIKeyVZPFEVOPSLGCMK-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine
CID 88645033
1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645587
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
CID 88645744
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole
CID 88645895
1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene
CID 88646618
2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
CID 88645588

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene?
The IUPAC name of 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene (CID 88646505) is 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene.
What is the SMILES notation for 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene?
The canonical SMILES for 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene is C#CC(C)(CCCc1cccc(Sc2ccccc2)c1)c1ccc(OCC=C)cc1.
What is the InChIKey of 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene?
The InChIKey is VZPFEVOPSLGCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28OS/c1-4-21-29-25-18-16-24(17-19-25)28(3,5-2)20-10-12-23-11-9-15-27(22-23)30-26-13-7-6-8-14-26/h2,4,6-9,11,13-19,22H,1,10,12,20-21H2,3H3.
What are the key properties of 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene?
1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene has a molecular weight of 412.60 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene is sourced from PubChem (CID 88646505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).