3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol

C19H24OS — CID 107669466

IUPAC3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol
SMILESCCC(C)c1ccc(OCC(CS)c2ccccc2)cc1
InChIInChI=1S/C19H24OS/c1-3-15(2)16-9-11-19(12-10-16)20-13-18(14-21)17-7-5-4-6-8-17/h4-12,15,18,21H,3,13-14H2,1-2H3
InChIKeyZUNPRTZAPXCSMB-UHFFFAOYSA-N
MW300.47 g/mol
LogP5.29
Rot. Bonds7

About 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol

3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol (PubChem CID 107669466) has the molecular formula C19H24OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol.

Molecular Properties

Compound Name3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol
PubChem CID107669466
Molecular FormulaC19H24OS
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Name3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol
SMILESCCC(C)c1ccc(OCC(CS)c2ccccc2)cc1
InChIInChI=1S/C19H24OS/c1-3-15(2)16-9-11-19(12-10-16)20-13-18(14-21)17-7-5-4-6-8-17/h4-12,15,18,21H,3,13-14H2,1-2H3
InChIKeyZUNPRTZAPXCSMB-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol
CID 107669472
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
1-(3-bromo-2-phenylpropoxy)-4-ethylbenzene
CID 65014507
1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene
CID 107668986
2-(4-butan-2-ylphenoxy)-1-(2-methylphenyl)ethanamine
CID 107664275
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol
CID 107669469
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol?
The IUPAC name of 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol (CID 107669466) is 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol.
What is the SMILES notation for 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol?
The canonical SMILES for 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol is CCC(C)c1ccc(OCC(CS)c2ccccc2)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol?
The InChIKey is ZUNPRTZAPXCSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS/c1-3-15(2)16-9-11-19(12-10-16)20-13-18(14-21)17-7-5-4-6-8-17/h4-12,15,18,21H,3,13-14H2,1-2H3.
What are the key properties of 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol?
3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol has a molecular weight of 300.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol is sourced from PubChem (CID 107669466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).