1,1-dichloroundec-2-ynylsulfanylbenzene

C17H22Cl2S — CID 10853791

IUPAC1,1-dichloroundec-2-ynylsulfanylbenzene
SMILESCCCCCCCCC#CC(Cl)(Cl)Sc1ccccc1
InChIInChI=1S/C17H22Cl2S/c1-2-3-4-5-6-7-8-12-15-17(18,19)20-16-13-10-9-11-14-16/h9-11,13-14H,2-8H2,1H3
InChIKeyFCNYXVAEJFPKQR-UHFFFAOYSA-N
MW329.34 g/mol
LogP6.66
Rot. Bonds8

About 1,1-dichloroundec-2-ynylsulfanylbenzene

1,1-dichloroundec-2-ynylsulfanylbenzene (PubChem CID 10853791) has the molecular formula C17H22Cl2S and a molecular weight of 329.34 g/mol. Its IUPAC name is 1,1-dichloroundec-2-ynylsulfanylbenzene.

Molecular Properties

Compound Name1,1-dichloroundec-2-ynylsulfanylbenzene
PubChem CID10853791
Molecular FormulaC17H22Cl2S
Molecular Weight329.34 g/mol
Exact Mass328.08
IUPAC Name1,1-dichloroundec-2-ynylsulfanylbenzene
SMILESCCCCCCCCC#CC(Cl)(Cl)Sc1ccccc1
InChIInChI=1S/C17H22Cl2S/c1-2-3-4-5-6-7-8-12-15-17(18,19)20-16-13-10-9-11-14-16/h9-11,13-14H,2-8H2,1H3
InChIKeyFCNYXVAEJFPKQR-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.34
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenylundec-2-yne-1,1-diol
CID 166475568
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
dec-3-ynylbenzene
CID 13130420
1,1-difluoroheptylsulfanylbenzene
CID 145149391
(Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol
CID 135012094
2-hept-1-ynyl-2-phenylpropanedioic acid
CID 166475605
1,2-bis(oct-1-ynyl)benzene
CID 11087701
[(E)-dodec-1-en-3-ynyl]benzene
CID 101385247
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
(1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene
CID 101038516
2,2,3,3-tetramethyldodec-4-yne
CID 123959581

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroundec-2-ynylsulfanylbenzene?
The IUPAC name of 1,1-dichloroundec-2-ynylsulfanylbenzene (CID 10853791) is 1,1-dichloroundec-2-ynylsulfanylbenzene.
What is the SMILES notation for 1,1-dichloroundec-2-ynylsulfanylbenzene?
The canonical SMILES for 1,1-dichloroundec-2-ynylsulfanylbenzene is CCCCCCCCC#CC(Cl)(Cl)Sc1ccccc1.
What is the InChIKey of 1,1-dichloroundec-2-ynylsulfanylbenzene?
The InChIKey is FCNYXVAEJFPKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2S/c1-2-3-4-5-6-7-8-12-15-17(18,19)20-16-13-10-9-11-14-16/h9-11,13-14H,2-8H2,1H3.
What are the key properties of 1,1-dichloroundec-2-ynylsulfanylbenzene?
1,1-dichloroundec-2-ynylsulfanylbenzene has a molecular weight of 329.34 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroundec-2-ynylsulfanylbenzene is sourced from PubChem (CID 10853791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).