4-(4-ethoxyphenyl)butane-1-thiol

C12H18OS — CID 94681692

IUPAC4-(4-ethoxyphenyl)butane-1-thiol
SMILESCCOc1ccc(CCCCS)cc1
InChIInChI=1S/C12H18OS/c1-2-13-12-8-6-11(7-9-12)5-3-4-10-14/h6-9,14H,2-5,10H2,1H3
InChIKeyQLSYMRAOYADCFN-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.34
Rot. Bonds6

About 4-(4-ethoxyphenyl)butane-1-thiol

4-(4-ethoxyphenyl)butane-1-thiol (PubChem CID 94681692) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)butane-1-thiol.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)butane-1-thiol
PubChem CID94681692
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name4-(4-ethoxyphenyl)butane-1-thiol
SMILESCCOc1ccc(CCCCS)cc1
InChIInChI=1S/C12H18OS/c1-2-13-12-8-6-11(7-9-12)5-3-4-10-14/h6-9,14H,2-5,10H2,1H3
InChIKeyQLSYMRAOYADCFN-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[2-(4-ethoxyphenyl)ethylamino]propane-1-thiol
CID 115225112
6-(4-methoxyphenyl)hexane-1-thiol
CID 10799192
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
6-(4-ethoxyphenyl)-N-propylhexan-1-amine
CID 65308945
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
potassium;hydride;3-[2-(4-nonylphenoxy)ethoxy]propane-1-thiol
CID 175472561
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
3-(4-ethoxyphenyl)propane-1-sulfonyl chloride
CID 98790103
5-(4-ethoxyphenyl)-N-methylpentanehydrazide
CID 116845228
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
6-(4-ethoxyphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65308994

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)butane-1-thiol?
The IUPAC name of 4-(4-ethoxyphenyl)butane-1-thiol (CID 94681692) is 4-(4-ethoxyphenyl)butane-1-thiol.
What is the SMILES notation for 4-(4-ethoxyphenyl)butane-1-thiol?
The canonical SMILES for 4-(4-ethoxyphenyl)butane-1-thiol is CCOc1ccc(CCCCS)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)butane-1-thiol?
The InChIKey is QLSYMRAOYADCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-2-13-12-8-6-11(7-9-12)5-3-4-10-14/h6-9,14H,2-5,10H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)butane-1-thiol?
4-(4-ethoxyphenyl)butane-1-thiol has a molecular weight of 210.34 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)butane-1-thiol is sourced from PubChem (CID 94681692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).