2-(4-hexoxycyclohexyl)ethylsulfanylbenzene

C20H32OS — CID 19993123

IUPAC2-(4-hexoxycyclohexyl)ethylsulfanylbenzene
SMILESCCCCCCOC1CCC(CCSc2ccccc2)CC1
InChIInChI=1S/C20H32OS/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20/h5-7,9-10,18-19H,2-4,8,11-17H2,1H3
InChIKeyHCYFGYFESRMSIK-UHFFFAOYSA-N
MW320.54 g/mol
LogP6.32
Rot. Bonds10

About 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene

2-(4-hexoxycyclohexyl)ethylsulfanylbenzene (PubChem CID 19993123) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene.

Molecular Properties

Compound Name2-(4-hexoxycyclohexyl)ethylsulfanylbenzene
PubChem CID19993123
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name2-(4-hexoxycyclohexyl)ethylsulfanylbenzene
SMILESCCCCCCOC1CCC(CCSc2ccccc2)CC1
InChIInChI=1S/C20H32OS/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20/h5-7,9-10,18-19H,2-4,8,11-17H2,1H3
InChIKeyHCYFGYFESRMSIK-UHFFFAOYSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
3,5-Dimethyl-2-pentan-2-yl-4-phenylsulfanyl-2,3-dihydrofuran
CID 21581409
2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
[4-(Trifluoromethoxy)cyclohexyl]methylsulfanylbenzene
CID 140478153
(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
Oxirane, 2,2-dimethyl-3-[3,7-dimethyl-9-(phenylthio)-3,7-nonadienyl]
CID 5367552
2-Cyclohexyl-2-phenylsulfanylethanol
CID 69954408
2-Methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 10538407
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene?
The IUPAC name of 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene (CID 19993123) is 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene.
What is the SMILES notation for 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene?
The canonical SMILES for 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene is CCCCCCOC1CCC(CCSc2ccccc2)CC1.
What is the InChIKey of 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene?
The InChIKey is HCYFGYFESRMSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32OS/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20/h5-7,9-10,18-19H,2-4,8,11-17H2,1H3.
What are the key properties of 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene?
2-(4-hexoxycyclohexyl)ethylsulfanylbenzene has a molecular weight of 320.54 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxycyclohexyl)ethylsulfanylbenzene is sourced from PubChem (CID 19993123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).