2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride

C18H29F5S — CID 67939380

IUPAC2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
SMILESCCCCC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C18H24S.5FH/c1-2-3-7-16-10-12-17(13-11-16)14-15-19-18-8-5-4-6-9-18;;;;;/h4-6,8-9,16-17H,2-3,7,10-13H2,1H3;5*1H
InChIKeyWJDOAMQAUUAYJK-UHFFFAOYSA-N
MW372.49 g/mol
LogP6.50
Rot. Bonds4

About 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride

2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride (PubChem CID 67939380) has the molecular formula C18H29F5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
PubChem CID67939380
Molecular FormulaC18H29F5S
Molecular Weight372.49 g/mol
Exact Mass372.19
IUPAC Name2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
SMILESCCCCC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C18H24S.5FH/c1-2-3-7-16-10-12-17(13-11-16)14-15-19-18-8-5-4-6-9-18;;;;;/h4-6,8-9,16-17H,2-3,7,10-13H2,1H3;5*1H
InChIKeyWJDOAMQAUUAYJK-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
CID 67939357
2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
CID 67939393
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
(4-butylcyclohexyl)methoxysulfanylbenzene
CID 19992943
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene
CID 134879724
(4-pentylcyclohexyl)methoxysulfanylbenzene
CID 19993165
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 19985111
1-pentyl-4-prop-1-ynylcyclohexane
CID 90984022
[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene
CID 134879335
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The IUPAC name of 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride (CID 67939380) is 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride.
What is the SMILES notation for 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The canonical SMILES for 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride is CCCCC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F.
What is the InChIKey of 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The InChIKey is WJDOAMQAUUAYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24S.5FH/c1-2-3-7-16-10-12-17(13-11-16)14-15-19-18-8-5-4-6-9-18;;;;;/h4-6,8-9,16-17H,2-3,7,10-13H2,1H3;5*1H.
What are the key properties of 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride has a molecular weight of 372.49 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride is sourced from PubChem (CID 67939380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).