hept-1-ynylsulfanylbenzene

C13H16S — CID 11009050

IUPAChept-1-ynylsulfanylbenzene
SMILESCCCCCC#CSc1ccccc1
InChIInChI=1S/C13H16S/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-11H,2-5H2,1H3
InChIKeyNBOLBHBLFHIOQP-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.32
Rot. Bonds4

About hept-1-ynylsulfanylbenzene

hept-1-ynylsulfanylbenzene (PubChem CID 11009050) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is hept-1-ynylsulfanylbenzene.

Molecular Properties

Compound Namehept-1-ynylsulfanylbenzene
PubChem CID11009050
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Namehept-1-ynylsulfanylbenzene
SMILESCCCCCC#CSc1ccccc1
InChIInChI=1S/C13H16S/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-11H,2-5H2,1H3
InChIKeyNBOLBHBLFHIOQP-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.32
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 hept-1-ynylsulfanylbenzene?
The IUPAC name of hept-1-ynylsulfanylbenzene (CID 11009050) is hept-1-ynylsulfanylbenzene.
What is the SMILES notation for hept-1-ynylsulfanylbenzene?
The canonical SMILES for hept-1-ynylsulfanylbenzene is CCCCCC#CSc1ccccc1.
What is the InChIKey of hept-1-ynylsulfanylbenzene?
The InChIKey is NBOLBHBLFHIOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-11H,2-5H2,1H3.
What are the key properties of hept-1-ynylsulfanylbenzene?
hept-1-ynylsulfanylbenzene has a molecular weight of 204.34 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-ynylsulfanylbenzene is sourced from PubChem (CID 11009050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).