1-hex-1-ynylsulfanyl-4-methylbenzene

C13H16S — CID 11333191

IUPAC1-hex-1-ynylsulfanyl-4-methylbenzene
SMILESCCCCC#CSc1ccc(C)cc1
InChIInChI=1S/C13H16S/c1-3-4-5-6-11-14-13-9-7-12(2)8-10-13/h7-10H,3-5H2,1-2H3
InChIKeyMLMFJGAGPKIOPB-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.24
Rot. Bonds3

About 1-hex-1-ynylsulfanyl-4-methylbenzene

1-hex-1-ynylsulfanyl-4-methylbenzene (PubChem CID 11333191) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-hex-1-ynylsulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-hex-1-ynylsulfanyl-4-methylbenzene
PubChem CID11333191
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name1-hex-1-ynylsulfanyl-4-methylbenzene
SMILESCCCCC#CSc1ccc(C)cc1
InChIInChI=1S/C13H16S/c1-3-4-5-6-11-14-13-9-7-12(2)8-10-13/h7-10H,3-5H2,1-2H3
InChIKeyMLMFJGAGPKIOPB-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 1-hex-1-ynylsulfanyl-4-methylbenzene?
The IUPAC name of 1-hex-1-ynylsulfanyl-4-methylbenzene (CID 11333191) is 1-hex-1-ynylsulfanyl-4-methylbenzene.
What is the SMILES notation for 1-hex-1-ynylsulfanyl-4-methylbenzene?
The canonical SMILES for 1-hex-1-ynylsulfanyl-4-methylbenzene is CCCCC#CSc1ccc(C)cc1.
What is the InChIKey of 1-hex-1-ynylsulfanyl-4-methylbenzene?
The InChIKey is MLMFJGAGPKIOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-3-4-5-6-11-14-13-9-7-12(2)8-10-13/h7-10H,3-5H2,1-2H3.
What are the key properties of 1-hex-1-ynylsulfanyl-4-methylbenzene?
1-hex-1-ynylsulfanyl-4-methylbenzene has a molecular weight of 204.34 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynylsulfanyl-4-methylbenzene is sourced from PubChem (CID 11333191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).