6-oct-1-ynyl-1-benzothiophene

C16H18S — CID 118530656

IUPAC6-oct-1-ynyl-1-benzothiophene
SMILESCCCCCCC#Cc1ccc2ccsc2c1
InChIInChI=1S/C16H18S/c1-2-3-4-5-6-7-8-14-9-10-15-11-12-17-16(15)13-14/h9-13H,2-6H2,1H3
InChIKeyPRTNRWFTYZIMKC-UHFFFAOYSA-N
MW242.39 g/mol
LogP5.22
Rot. Bonds4

About 6-oct-1-ynyl-1-benzothiophene

6-oct-1-ynyl-1-benzothiophene (PubChem CID 118530656) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 6-oct-1-ynyl-1-benzothiophene.

Molecular Properties

Compound Name6-oct-1-ynyl-1-benzothiophene
PubChem CID118530656
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name6-oct-1-ynyl-1-benzothiophene
SMILESCCCCCCC#Cc1ccc2ccsc2c1
InChIInChI=1S/C16H18S/c1-2-3-4-5-6-7-8-14-9-10-15-11-12-17-16(15)13-14/h9-13H,2-6H2,1H3
InChIKeyPRTNRWFTYZIMKC-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.39
LogP ≤ 55.22
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'}

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Related Compounds

4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
3-dec-1-ynylthiophene
CID 67462067
2-hex-1-ynylnaphthalene
CID 15311977
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
tridec-1-ynylbenzene
CID 19991064
1-bromo-3-non-1-ynylbenzene
CID 155367802
2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole
CID 59181287
ethane;non-1-ynylbenzene
CID 143616673
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569

Frequently Asked Questions

What is the IUPAC name of 6-oct-1-ynyl-1-benzothiophene?
The IUPAC name of 6-oct-1-ynyl-1-benzothiophene (CID 118530656) is 6-oct-1-ynyl-1-benzothiophene.
What is the SMILES notation for 6-oct-1-ynyl-1-benzothiophene?
The canonical SMILES for 6-oct-1-ynyl-1-benzothiophene is CCCCCCC#Cc1ccc2ccsc2c1.
What is the InChIKey of 6-oct-1-ynyl-1-benzothiophene?
The InChIKey is PRTNRWFTYZIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-2-3-4-5-6-7-8-14-9-10-15-11-12-17-16(15)13-14/h9-13H,2-6H2,1H3.
What are the key properties of 6-oct-1-ynyl-1-benzothiophene?
6-oct-1-ynyl-1-benzothiophene has a molecular weight of 242.39 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oct-1-ynyl-1-benzothiophene is sourced from PubChem (CID 118530656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).