2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride

C21H35F5S — CID 67939357

IUPAC2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
SMILESCCCCCCCC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C21H30S.5FH/c1-2-3-4-5-7-10-19-13-15-20(16-14-19)17-18-22-21-11-8-6-9-12-21;;;;;/h6,8-9,11-12,19-20H,2-5,7,10,13-16H2,1H3;5*1H
InChIKeyQFWGEJGLNQBLGO-UHFFFAOYSA-N
MW414.57 g/mol
LogP7.67
Rot. Bonds7

About 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride

2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride (PubChem CID 67939357) has the molecular formula C21H35F5S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride.

Molecular Properties

Compound Name2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
PubChem CID67939357
Molecular FormulaC21H35F5S
Molecular Weight414.57 g/mol
Exact Mass414.24
IUPAC Name2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
SMILESCCCCCCCC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C21H30S.5FH/c1-2-3-4-5-7-10-19-13-15-20(16-14-19)17-18-22-21-11-8-6-9-12-21;;;;;/h6,8-9,11-12,19-20H,2-5,7,10,13-16H2,1H3;5*1H
InChIKeyQFWGEJGLNQBLGO-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 57.67
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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Related Compounds

2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
CID 67939380
2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
CID 67939393
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 19985111
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
(4-pentylcyclohexyl)methoxysulfanylbenzene
CID 19993165
1-pentyl-4-prop-1-ynylcyclohexane
CID 90984022
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The IUPAC name of 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride (CID 67939357) is 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride.
What is the SMILES notation for 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The canonical SMILES for 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride is CCCCCCCC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F.
What is the InChIKey of 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The InChIKey is QFWGEJGLNQBLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30S.5FH/c1-2-3-4-5-7-10-19-13-15-20(16-14-19)17-18-22-21-11-8-6-9-12-21;;;;;/h6,8-9,11-12,19-20H,2-5,7,10,13-16H2,1H3;5*1H.
What are the key properties of 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride has a molecular weight of 414.57 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride is sourced from PubChem (CID 67939357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).