oct-1-ynylsulfanylbenzene

C14H18S — CID 10921992

IUPACoct-1-ynylsulfanylbenzene
SMILESCCCCCCC#CSc1ccccc1
InChIInChI=1S/C14H18S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12H,2-6H2,1H3
InChIKeyFHDMXFPRTWCQQJ-UHFFFAOYSA-N
MW218.37 g/mol
LogP4.71
Rot. Bonds5

About oct-1-ynylsulfanylbenzene

oct-1-ynylsulfanylbenzene (PubChem CID 10921992) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is oct-1-ynylsulfanylbenzene.

Molecular Properties

Compound Nameoct-1-ynylsulfanylbenzene
PubChem CID10921992
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Nameoct-1-ynylsulfanylbenzene
SMILESCCCCCCC#CSc1ccccc1
InChIInChI=1S/C14H18S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12H,2-6H2,1H3
InChIKeyFHDMXFPRTWCQQJ-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 54.71
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

CID 7520
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CID 74572
CID 74572
CID 12144
CID 12144
CID 13407
CID 13407
CID 79180
CID 79180
CID 136905
CID 136905
CID 140295
CID 140295
CID 4131667
CID 4131667
CID 137626
CID 137626
CID 425720
CID 425720
CID 5373102
CID 5373102
CID 76397
CID 76397

Frequently Asked Questions

What is the IUPAC name of oct-1-ynylsulfanylbenzene?
The IUPAC name of oct-1-ynylsulfanylbenzene (CID 10921992) is oct-1-ynylsulfanylbenzene.
What is the SMILES notation for oct-1-ynylsulfanylbenzene?
The canonical SMILES for oct-1-ynylsulfanylbenzene is CCCCCCC#CSc1ccccc1.
What is the InChIKey of oct-1-ynylsulfanylbenzene?
The InChIKey is FHDMXFPRTWCQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12H,2-6H2,1H3.
What are the key properties of oct-1-ynylsulfanylbenzene?
oct-1-ynylsulfanylbenzene has a molecular weight of 218.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-ynylsulfanylbenzene is sourced from PubChem (CID 10921992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).