1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene

C19H20S — CID 50901459

IUPAC1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene
SMILESCc1ccc(C#CCSCC#CC2=CCCCC2)cc1
InChIInChI=1S/C19H20S/c1-17-11-13-19(14-12-17)10-6-16-20-15-5-9-18-7-3-2-4-8-18/h7,11-14H,2-4,8,15-16H2,1H3
InChIKeyCJSWHUHKCNDIRZ-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.58
Rot. Bonds2

About 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene

1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene (PubChem CID 50901459) has the molecular formula C19H20S and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene
PubChem CID50901459
Molecular FormulaC19H20S
Molecular Weight280.44 g/mol
Exact Mass280.13
IUPAC Name1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene
SMILESCc1ccc(C#CCSCC#CC2=CCCCC2)cc1
InChIInChI=1S/C19H20S/c1-17-11-13-19(14-12-17)10-6-16-20-15-5-9-18-7-3-2-4-8-18/h7,11-14H,2-4,8,15-16H2,1H3
InChIKeyCJSWHUHKCNDIRZ-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.58
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-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene?
The IUPAC name of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene (CID 50901459) is 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene.
What is the SMILES notation for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene?
The canonical SMILES for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene is Cc1ccc(C#CCSCC#CC2=CCCCC2)cc1.
What is the InChIKey of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene?
The InChIKey is CJSWHUHKCNDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20S/c1-17-11-13-19(14-12-17)10-6-16-20-15-5-9-18-7-3-2-4-8-18/h7,11-14H,2-4,8,15-16H2,1H3.
What are the key properties of 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene?
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene has a molecular weight of 280.44 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]-4-methylbenzene is sourced from PubChem (CID 50901459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).