1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene

C17H18S — CID 71419140

IUPAC1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene
SMILESCCCCC#CC=CC#Cc1ccccc1SC
InChIInChI=1S/C17H18S/c1-3-4-5-6-7-8-9-10-13-16-14-11-12-15-17(16)18-2/h8-9,11-12,14-15H,3-5H2,1-2H3
InChIKeyBFJBZDXQUBCIGL-UHFFFAOYSA-N
MW254.40 g/mol
LogP4.51
Rot. Bonds3

About 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene

1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene (PubChem CID 71419140) has the molecular formula C17H18S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene
PubChem CID71419140
Molecular FormulaC17H18S
Molecular Weight254.40 g/mol
Exact Mass254.11
IUPAC Name1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene
SMILESCCCCC#CC=CC#Cc1ccccc1SC
InChIInChI=1S/C17H18S/c1-3-4-5-6-7-8-9-10-13-16-14-11-12-15-17(16)18-2/h8-9,11-12,14-15H,3-5H2,1-2H3
InChIKeyBFJBZDXQUBCIGL-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene 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-dec-3-en-1,5-diynylphenol
CID 71419164
1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene
CID 91427544
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
1-[(E)-dec-3-en-1,5-diynyl]-4-[4-[(E)-dec-3-en-1,5-diynyl]phenyl]benzene
CID 12022913
1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene
CID 154719003
4-dec-3-en-1,5-diynylbenzaldehyde
CID 71419156
3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
CID 169486057
1,2-bis(oct-1-ynyl)benzene
CID 11087701
(Z)-1-phenyltridec-4-en-2,6-diyn-1-ol
CID 51031562
[(E)-dodec-1-en-3-ynyl]benzene
CID 101385247
2-dec-3-en-1,5-diynylpyrazine
CID 71419179
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960

Frequently Asked Questions

What is the IUPAC name of 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene?
The IUPAC name of 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene (CID 71419140) is 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene.
What is the SMILES notation for 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene?
The canonical SMILES for 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene is CCCCC#CC=CC#Cc1ccccc1SC.
What is the InChIKey of 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene?
The InChIKey is BFJBZDXQUBCIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S/c1-3-4-5-6-7-8-9-10-13-16-14-11-12-15-17(16)18-2/h8-9,11-12,14-15H,3-5H2,1-2H3.
What are the key properties of 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene?
1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene has a molecular weight of 254.40 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene is sourced from PubChem (CID 71419140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).