3-(2,5-diethoxyphenyl)butane-1-thiol

C14H22O2S — CID 83942774

IUPAC3-(2,5-diethoxyphenyl)butane-1-thiol
SMILESCCOc1ccc(OCC)c(C(C)CCS)c1
InChIInChI=1S/C14H22O2S/c1-4-15-12-6-7-14(16-5-2)13(10-12)11(3)8-9-17/h6-7,10-11,17H,4-5,8-9H2,1-3H3
InChIKeyWACAATMEEFEQQR-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.91
Rot. Bonds7

About 3-(2,5-diethoxyphenyl)butane-1-thiol

3-(2,5-diethoxyphenyl)butane-1-thiol (PubChem CID 83942774) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 3-(2,5-diethoxyphenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(2,5-diethoxyphenyl)butane-1-thiol
PubChem CID83942774
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name3-(2,5-diethoxyphenyl)butane-1-thiol
SMILESCCOc1ccc(OCC)c(C(C)CCS)c1
InChIInChI=1S/C14H22O2S/c1-4-15-12-6-7-14(16-5-2)13(10-12)11(3)8-9-17/h6-7,10-11,17H,4-5,8-9H2,1-3H3
InChIKeyWACAATMEEFEQQR-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.91
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

2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
CID 83942775
4-(2,5-diethoxyphenyl)pentan-1-amine
CID 83942835
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
6-(2,5-diethoxyphenyl)heptan-3-amine
CID 83942784
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
CID 83923057
3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
CID 83938307
(1S)-1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 66517495
1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 77131156
(1R)-2-amino-1-(2,5-diethoxyphenyl)ethanol
CID 54307372
1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene
CID 83942853
3-(5-bromo-2-methoxyphenyl)butane-1-thiol
CID 83933737

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethoxyphenyl)butane-1-thiol?
The IUPAC name of 3-(2,5-diethoxyphenyl)butane-1-thiol (CID 83942774) is 3-(2,5-diethoxyphenyl)butane-1-thiol.
What is the SMILES notation for 3-(2,5-diethoxyphenyl)butane-1-thiol?
The canonical SMILES for 3-(2,5-diethoxyphenyl)butane-1-thiol is CCOc1ccc(OCC)c(C(C)CCS)c1.
What is the InChIKey of 3-(2,5-diethoxyphenyl)butane-1-thiol?
The InChIKey is WACAATMEEFEQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-4-15-12-6-7-14(16-5-2)13(10-12)11(3)8-9-17/h6-7,10-11,17H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(2,5-diethoxyphenyl)butane-1-thiol?
3-(2,5-diethoxyphenyl)butane-1-thiol has a molecular weight of 254.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethoxyphenyl)butane-1-thiol is sourced from PubChem (CID 83942774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).