3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol

C13H20O2S — CID 83938307

IUPAC3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
SMILESCCOc1ccc(C(C)CCS)cc1OC
InChIInChI=1S/C13H20O2S/c1-4-15-12-6-5-11(9-13(12)14-3)10(2)7-8-16/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeySIMDRZOYFLAYKL-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.52
Rot. Bonds6

About 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol

3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol (PubChem CID 83938307) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
PubChem CID83938307
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
SMILESCCOc1ccc(C(C)CCS)cc1OC
InChIInChI=1S/C13H20O2S/c1-4-15-12-6-5-11(9-13(12)14-3)10(2)7-8-16/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeySIMDRZOYFLAYKL-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxy-3-methoxyphenyl)heptan-3-amine
CID 83938317
3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol
CID 83926790
5-(4-ethoxy-3-methoxyphenyl)hexan-2-one
CID 83938305
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
1,2-dimethoxy-4-pentan-2-ylbenzene
CID 67564949
5-(3-methoxy-4-propoxyphenyl)hexan-2-amine
CID 83938489
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
5-(3,4-dimethoxyphenyl)hexan-2-amine
CID 83928848
2-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol (CID 83938307) is 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol is CCOc1ccc(C(C)CCS)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol?
The InChIKey is SIMDRZOYFLAYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-4-15-12-6-5-11(9-13(12)14-3)10(2)7-8-16/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol?
3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol has a molecular weight of 240.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol is sourced from PubChem (CID 83938307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).