5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol

C21H34O3S — CID 15456613

IUPAC5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
SMILESCCOC(C)OCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C21H34O3S/c1-3-23-18(2)24-17-11-8-14-20(22)21(15-9-5-10-16-21)25-19-12-6-4-7-13-19/h4,6-7,12-13,18,20,22H,3,5,8-11,14-17H2,1-2H3
InChIKeyWNLNQKHBFBHOTE-UHFFFAOYSA-N
MW366.57 g/mol
LogP5.41
Rot. Bonds11

About 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol

5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol (PubChem CID 15456613) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol.

Molecular Properties

Compound Name5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
PubChem CID15456613
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
SMILESCCOC(C)OCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C21H34O3S/c1-3-23-18(2)24-17-11-8-14-20(22)21(15-9-5-10-16-21)25-19-12-6-4-7-13-19/h4,6-7,12-13,18,20,22H,3,5,8-11,14-17H2,1-2H3
InChIKeyWNLNQKHBFBHOTE-UHFFFAOYSA-N
XLogP5.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-2-methyl-1-(1-phenylsulfanylcyclohexyl)propane-1,3-diol
CID 13542714
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
4-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)butan-1-ol
CID 15456612
1-(1-Phenylsulfanylcyclohexyl)heptane-1,7-diol
CID 15456616
1-(1-Phenylsulfanylcyclohexyl)nonane-1,9-diol
CID 15456618
1-(1-Phenylsulfanylcyclohexyl)dodecane-1,12-diol
CID 15456620
1-(1-Phenylsulfanylcyclohexyl)pentane-1,5-diol
CID 15778862
1-(1-Phenylsulfanylcyclohexyl)hexane-1,6-diol
CID 15880851
(5S,6R,7Z,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol
CID 13853652
(E,3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
CID 13853665
(Z,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 18607736

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol?
The IUPAC name of 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol (CID 15456613) is 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol.
What is the SMILES notation for 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol?
The canonical SMILES for 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol is CCOC(C)OCCCCC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol?
The InChIKey is WNLNQKHBFBHOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-3-23-18(2)24-17-11-8-14-20(22)21(15-9-5-10-16-21)25-19-12-6-4-7-13-19/h4,6-7,12-13,18,20,22H,3,5,8-11,14-17H2,1-2H3.
What are the key properties of 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol?
5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol has a molecular weight of 366.57 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol is sourced from PubChem (CID 15456613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).