1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene

C14H20S — CID 135039101

IUPAC1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene
SMILESCCCCS/C=C\C#CC1=CCCCC1
InChIInChI=1S/C14H20S/c1-2-3-12-15-13-8-7-11-14-9-5-4-6-10-14/h8-9,13H,2-6,10,12H2,1H3/b13-8-
InChIKeyGBCCDRFQROXFLT-JYRVWZFOSA-N
MW220.38 g/mol
LogP4.54
Rot. Bonds4

About 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene

1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene (PubChem CID 135039101) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene.

Molecular Properties

Compound Name1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene
PubChem CID135039101
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene
SMILESCCCCS/C=C\C#CC1=CCCCC1
InChIInChI=1S/C14H20S/c1-2-3-12-15-13-8-7-11-14-9-5-4-6-10-14/h8-9,13H,2-6,10,12H2,1H3/b13-8-
InChIKeyGBCCDRFQROXFLT-JYRVWZFOSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.54
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-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene?
The IUPAC name of 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene (CID 135039101) is 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene.
What is the SMILES notation for 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene?
The canonical SMILES for 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene is CCCCS/C=C\C#CC1=CCCCC1.
What is the InChIKey of 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene?
The InChIKey is GBCCDRFQROXFLT-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H20S/c1-2-3-12-15-13-8-7-11-14-9-5-4-6-10-14/h8-9,13H,2-6,10,12H2,1H3/b13-8-.
What are the key properties of 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene?
1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene has a molecular weight of 220.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-butylsulfanylbut-3-en-1-ynyl]cyclohexene is sourced from PubChem (CID 135039101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).