2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene

C20H28O2S — CID 118971978

IUPAC2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene
SMILESCCCCC#Cc1cc(OC)ccc1C(OSC(C)C)=C(C)C
InChIInChI=1S/C20H28O2S/c1-7-8-9-10-11-17-14-18(21-6)12-13-19(17)20(15(2)3)22-23-16(4)5/h12-14,16H,7-9H2,1-6H3
InChIKeyBAOOWHJOJLVBIM-UHFFFAOYSA-N
MW332.51 g/mol
LogP6.06
Rot. Bonds7

About 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene

2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene (PubChem CID 118971978) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene.

Molecular Properties

Compound Name2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene
PubChem CID118971978
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene
SMILESCCCCC#Cc1cc(OC)ccc1C(OSC(C)C)=C(C)C
InChIInChI=1S/C20H28O2S/c1-7-8-9-10-11-17-14-18(21-6)12-13-19(17)20(15(2)3)22-23-16(4)5/h12-14,16H,7-9H2,1-6H3
InChIKeyBAOOWHJOJLVBIM-UHFFFAOYSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene 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

2-butyl-1-hex-1-ynyl-4-methoxybenzene
CID 10752845
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate
CID 68534814
3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 14128162
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426
(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol
CID 101412125
4-hex-1-ynyl-3-methoxybenzoic acid
CID 68567849
2-ethyl-4-methoxy-1-prop-1-en-2-ylbenzene
CID 70232732
2-(4-bromobut-1-ynyl)-4-methoxyaniline
CID 170466182
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene?
The IUPAC name of 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene (CID 118971978) is 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene.
What is the SMILES notation for 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene?
The canonical SMILES for 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene is CCCCC#Cc1cc(OC)ccc1C(OSC(C)C)=C(C)C.
What is the InChIKey of 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene?
The InChIKey is BAOOWHJOJLVBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2S/c1-7-8-9-10-11-17-14-18(21-6)12-13-19(17)20(15(2)3)22-23-16(4)5/h12-14,16H,7-9H2,1-6H3.
What are the key properties of 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene?
2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene has a molecular weight of 332.51 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene is sourced from PubChem (CID 118971978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).