9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol

C18H30O2S — CID 107669491

IUPAC9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol
SMILESCCc1ccc(OCCCCCCCCCS)c(OC)c1
InChIInChI=1S/C18H30O2S/c1-3-16-11-12-17(18(15-16)19-2)20-13-9-7-5-4-6-8-10-14-21/h11-12,15,21H,3-10,13-14H2,1-2H3
InChIKeyHUCLLZHDNWVQIM-UHFFFAOYSA-N
MW310.50 g/mol
LogP5.30
Rot. Bonds12

About 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol

9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol (PubChem CID 107669491) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol.

Molecular Properties

Compound Name9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol
PubChem CID107669491
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol
SMILESCCc1ccc(OCCCCCCCCCS)c(OC)c1
InChIInChI=1S/C18H30O2S/c1-3-16-11-12-17(18(15-16)19-2)20-13-9-7-5-4-6-8-10-14-21/h11-12,15,21H,3-10,13-14H2,1-2H3
InChIKeyHUCLLZHDNWVQIM-UHFFFAOYSA-N
XLogP5.30
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethyl-2-methoxyphenoxy)hexane-1-thiol
CID 107669500
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470
4-(4-ethyl-2-methoxyphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 107668718
4-(4-ethyl-2-methoxyphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 107668456
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
3-(4-ethyl-2-methoxyphenoxy)propanethioamide
CID 107664967
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
(4-butoxy-3-methoxyphenyl)methylazanium
CID 7139463
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
1-(5-chloro-3-methylpentoxy)-4-ethyl-2-methoxybenzene
CID 107664504
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol?
The IUPAC name of 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol (CID 107669491) is 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol.
What is the SMILES notation for 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol?
The canonical SMILES for 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol is CCc1ccc(OCCCCCCCCCS)c(OC)c1.
What is the InChIKey of 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol?
The InChIKey is HUCLLZHDNWVQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S/c1-3-16-11-12-17(18(15-16)19-2)20-13-9-7-5-4-6-8-10-14-21/h11-12,15,21H,3-10,13-14H2,1-2H3.
What are the key properties of 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol?
9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol has a molecular weight of 310.50 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol is sourced from PubChem (CID 107669491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).